2026
206. Rubhashri, G., & Singh, S. K. , 2026. Multi-Complex Pharmacophore Mapping for the Repurposing of FDA Drugs as HTLV-1 Protease Inhibitors: Toward Novel Anti-HTLV-1 Therapeutics. 154414.
Link
205. Aarthy, M., Pradiba, D., Abirami, R., Singh S. K. & Gupta, B., 2026. In silico identification and prioritization of potential drug targets in Wuchereria bancrofti: Profilin as a promising therapeutic candidate. 109185.
Link
204. Chandrasekaran, K., Desai, D., Singh S. K. , Manoharan, J. and Selvaraj, C., 2026. Marine-derived polysaccharides and peptides as next-generation immunomodulators: Molecular mechanisms, therapeutic potential, and translational challenges. 151, pp.45-99.
Link
203. Abhirami, R., Selvaraj, C., & Singh S. K. , 2026. Phytochemical targeting of SASP2-mediated DNA protection to impair spore resilience in Bacillus cereus: A Computational Investigation. 1-25.
Link
202. Pravin, M. A., Khan, M. A., & S. K. Singh , 2026. Identification of potent inhibitors targeting the pre-fusion DENV envelope protein: A consensus physics-and AI-based in silico multi-tier screening approach. 153722.
Link
201. Benković, M.P., Sačer, L., Abhirami, R., Sedić, M., Persoons, L., Daelemans, D., Perić, B., Kirin, S.I. Raić-Malić, S. & S. K. Singh , 2026. Design, Synthesis, and Evaluation of Novel C6-Substituted Purine-Isoxazole Derivatives and their Re (I) Tricarbonyl Complexes: Antiproliferative Activity and Integrated In Silico Study. 146076.
Link
200. Jakopec, S., Abhirami, R., S. K. Singh , Pavelić, S. K., Pavelić, K., Sedić, M., ... & Raić-Malić, S., 2026. Ru (II)-arene complexes of N-acyl thiourea-appended benzothiazoles: synthesis, characterization, anti-proliferative activity, molecular docking and ADMET profiling studies. 116837.
Link
2025
199. Prajapati, A., Kachhadiya, R., Pravin, A., S. K. Singh , Patel, H., 2025. Computational insights into marine-derived pVHL-HIF1 α inhibitors: pharmacophore modelling, molecular docking, MD simulations, MM/PBSA and DFT studies. 51(16) 1036-1053.
Link
198. Sudarshan, N., Asalam, M., Kumar, A., S. K. Singh , N., Gupta, A., De, I., 2025. The Ser7 phosphorylation of RNA polymerase II-CTD is required for the recruitment of E3 ubiquitin ligase Asr1 and subtelomeric gene silencing. 301(7).
Link
197. Abhirami, R., C. Selvaraj, S. K. Singh , 2025. Amyloid unravelled: computational modelling of the TasA enzyme in stabilizing biofilms in Bacillus cereus and its inhibitory profiles using a drug repurposing approach. 36.12 1233-1262.
Link
196. Gurunathan, R. S., Rajaram, A., Chandrabose, S., & Singh, S.K. , 2025. Decoding pH-dependent structural dynamics of CHIKV nsP2 protease: insights from computational antiviral targeting. 1-25 ,25681.
Link
195. Prajapati, A., Kachhadiya, R., Pravin, A., Singh, S.K. , Patel, H., & Patel, S. 2025. Computational Identification of Marine Natural Products as Potential MDM2 Inhibitors Using E‐Pharmacophore‐Based Virtual Screening, MD Simulations, MM‐GBSA, DFT, PCA, and FEL Analysis. e01564.
Link
194. Bhrdwaj, A., Nayarisseri, A., & Singh, S.K. , 2025. Characterization of Natural Therapeutic Compounds Producing Novel Bacterial Strains isolated from Hyderabad, India. 15, 25681.
Link
193. Sangavi, P., Shri, Singh, S.K. & Langeswaran, K., 2025. A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer. 36(4),305–332.
Link
192. Khan, A., Nayarisseri, A., & Singh, S.K. , 2025. Characterization and optimization of azo dyes degrading microbes isolated from textile effluent. 15(1),11241.
Link
2024
191. Sharma, K., Nayarisseri, A., & Singh, S.K. , 2024. Biodegradation of plasticizers by novel strains of bacteria isolated from plastic waste near Juhu Beach, Mumbai, India. 14(1), pp.1362215.
Link
190. Arun Pravin, M., Selvaraj, C., & Singh, S.K. , 2024. A multiscale in silico approach to impede the interaction between Dengue NS1 and Human RPL18, aiming to suppress the Dengue viral translation and proliferation. 14(1), pp.1642-1665.
Link
189. Sibiya, A., Selvaraj, C., Baskaralingam, V. , & Singh, S.K. , 2024. Toxicological study on Ibuprofen and Selenium in freshwater mussel Lamellidens marginalis and exploring the microbial cytochrome through Modelling and Quantum Mechanics approaches for its toxicity degradation in contaminated environment. pp.119331.
Link
188. Selvaraj, C., Pedone, E., Lee, J. K., & Singh, S.K. , 2024. Molecular level atomistic and structural insights on biological macromolecules, inhibition, and dynamics studies. 11, pp.1362215.
Link
187. Sharma, K., Panwar, U., Madhavi, M., Joshi, I., Chopra, I., Soni, L., Khan, A., Bhrdwaj, A., Parihar, A. S., Mohan, V. P., Prajapati, L., Sharma, R., Agrawal, S., Hussain, T., Nayarisseri, A., & Singh, S.K. , 2024. Unveiling the ESR1 Conformational Stability and Screening Potent Inhibitors for Breast Cancer Treatment. 20(3), pp. 352 - 368.
Link
186. Gupta, P., Panwar, U., & Singh, S.K. , 2024. Novel scaffolds identification against Mpro of SARS-CoV-2 using shape based screening and molecular simulation methods. p.100496.
Link
2023
185. Shiammala, P. N., Duraimutharasan, N. K. B., Vaseeharan, B., Alothaim, A. S., Al-Malki, E. S., Snekaa, B., Safi, S. Z., Singh, S.K. , Velmurugan, D., & Selvaraj, C.> 2023. Exploring the artificial intelligence and machine learning models in the context of drug design difficulties and future potential for the pharmaceutical sectors. 219, 82–94.
Link
184. Nayarisseri, A., & Singh, S.K., 2023. Genome analysis of biosurfactant producing bacterium, Bacillus tequilensis. 18(6), e0285994.
Link
183. Selvaraj, C., Dinesh, D. C., Pedone, E. M., Alothaim, A. S., Vijayakumar, R., Rudhra, O., & Singh, S.K., 2023. SARS-CoV-2 ORF8 dimerization and binding mode analysis with class I MHC: computational approaches to identify COVID-19 inhibitors. 22(2), pp. 227–240.
Link
182. Bhrdwaj, A., Abdalla, M., Pande, A., Madhavi, M., Chopra, I., Soni, L., ... & Singh, S.K., 2023. Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma. 195(8), pp. 5094-5119.
Link
181. Nayarisseri, A., Bhrdwaj, A., Khan, A., Sharma, K., Shaheen, U., Selvaraj, C.,Khan, M. A.,Abhirami, R., Pravin, M. A., Shri, G. R. & Singh, S.K., 2023. Promoter–motif extraction from co-regulated genes and their relevance to co-expression using E. coli as a model. 22(2), pp. 204–216.
Link
180. Murali, A., Kumar, S., Akshaya, S., & Singh, S.K., 2023. Drug repurposing toward the inhibition of RNA-dependent RNA polymerase of various flaviviruses through computational study. 124(1), pp. 127-145.
Link
179. Khan, M. A., & Singh, S.K., 2023. Atom-based 3D-QSAR and DFT analysis of 5-substituted 2-acylaminothiazole derivatives as HIV-1 latency-reversing agents. 41(14), pp. 6759–6774.
Link
2022
178. Aarthy, M., Muthuramalingam, P., Ramesh, M., & Singh, S.K., 2022. Unraveling the multi-targeted curative potential of bioactive molecules against cervical cancer through integrated omics and systems pharmacology approach. 12, 14245.
Link
177. Aarthy, M., Muthuramalingam, P., Ramesh, M., & Singh, S.K., 2022. Unraveling the multi-targeted curative potential of bioactive molecules against cervical cancer through integrated omics and systems pharmacology approach. 12, 14245.
Link
176. Yadav, M., Abdalla, M., Madhavi, M., Chopra, I., Bhrdwaj, A., Soni, L., Shaheen, U., Prajapati, L., Sharma, M., Sikarwar, M.S., Albogami, S., Hussain, T., Nayarisseri, A., Singh, S.K., 2022. Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer. 48(12), pp. 1081–1101.
Link
175. Mukherjee, S., Abdalla, M., Yadav, M., Madhavi, M., Bhrdwaj, A., Khandelwal, R., ... & Singh, S.K., 2022. Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer. 28(4), pp.1-21.
Link
174. Anjugam, M., Iswarya, A., Sibiya, A., Selvaraj, C., Singh, S.K., Govindarajan, M., Vaseeharan, B., 2022. Molecular interaction analysis of β-1, 3 glucan binding protein with Bacillus licheniformis and evaluation of its immunostimulant property in Oreochromis mossambicus. 121, pp.183-196.
Link
173. Shree, P., Mishra, P., Selvaraj, C., Singh, S.K., Chaube, R., Garg, N., & Tripathi, Y. B., 2022. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study. 121, pp.183-196.
Link
172. Shree, P., Mishra, P., Selvaraj, C., Singh, S.K., Chaube, R., Garg, N., & Tripathi, Y. B., 2022. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study. 121, pp.183-196.
Link
171. Choudhary, P., Bhowmik, A., Chakdar, H., Khan, MA., Selvaraj, C., Singh, S.K., Murugan, K., Kumar, S., 2022., 2021. Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach. 40(9), pp. 4237–4249.
Link
2021
170. Nayak, C., & Singh, S.K., 2021. In silico identification of natural product inhibitors against Octamer-binding transcription factor 4 (Oct4) to impede the mechanism of glioma stem cells. 16(10):e0255803.
Link
169. Selvaraj, C., Chandra, I., & Singh, S.K., 2021. Artificial Intelligence and Machine learning approaches for drug design: Challenges and Opportunities for the pharmaceutical industries. pp.1-21.
Link
168. Selvaraj, C., Dinesh, DC., Krafcikova, P., Boura, E., Aarthy, M., Pravin, MA., Singh, S.K., 2021. Structural Understanding of SARS-CoV-2 Drug Targets, Active Site Contour Map Analysis and COVID-19 Therapeutics. DOI: 10.2174/1874467214666210906125959.
Link
167. Kaliamurthi, S., Selvaraj, G., Selvaraj, C., Singh, S.K., Wei, D. Q., & Peslherbe, G. H., 2021. Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19. 22(13), pp.7071.
Link
166. Aarthy, M., & Singh, S.K., 2021. Interpretations on the Interaction between Protein Tyrosine Phosphatase and E7 Oncoproteins of High and Low-Risk HPV: A Computational Perception. 6(25), pp.16472–16487.
Link
165. Velmurugan, k., Derin, D., Kannan, R., Selvaraj, C., Vishnupriya, S., Selvaraj, G., Singh, S.K., Nandhakumar, R., 2021. Synthesis, antibacterial, anti-oxidant and molecular docking studies ofimidazoquinolines. 7(7), pp.e07484.
Link
164. Chandra, I., Prabhu, S.V., Nayak, C., & Singh, S.K., 2021. E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types. 32(5), pp.353-377.
Link
163. Panwar, U., Singh, S.K., 2021. In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling, molecular docking, and dynamics simulations. 93, pp.107509.
Link
162. Dwivedi, A., Kumari, A., Aarthy, M., Singh, S.K., Ojha, M., Jha, S., Jha, S.K. and Jha, N.S., 2021. Spectroscopic and molecular docking studies for the binding and interaction aspects of curcumin-cysteine conjugate and rosmarinic acid with human telomeric G-quadruplex DNA. 182, pp.1463 - 1472.
Link
161. Selvaraj C., Selvaraj G., Ismail RM.,Baazeem A., Wei DQ., Singh, S.K., 2021. Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors. 28(7), pp.3650-3659.
Link
160. Kumar, A., Kumar, P., Aarthy, M., Singh, S.K., Giri, R., 2021. Experiments and simulation on ZIKV NS2B-NS3 protease reveal its complex folding. 556, pp.110-123.
Link
159. Qureshi, S., Khandelwal , R., Madhavi, M., Khurana, N., Gupta, N., Choudhary, S.K., Suresh, R.A., Hazarika, L., Srija, C.D., Sharma, K., Hindala, M.R., Hussain, T., Nayarisseri, A., Singh, S.K., 2021. A Multi-Target Drug Designing for BTK, MMP9, Proteasome And TAK1 for the clinical treatment of Mantle Cell Lymphoma. 21(9), pp.790-818.
Link
158. Nayarisseri, A., Khandelwal, R., Tanwar, P., Madhavi, M., Sharma, D., Thakur, G., Speck-Planche, A., Singh, S.K., 2021. Artificial Intelligence, Big data and Machine Learning approaches in Precision Medicine & Drug Discovery. 22(6), pp.631-655.
Link
157. Selvaraj, C., Dinesh, DC., Panwar, U., Bouřa, E., Singh, S.K., 2021. High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3. 18(4), pp.1262-1270.
Link
156. Kundu, D., Selvaraj, C., Singh, S.K., Dubey, V.K. Singh, S.K., 2021. Identification ofnew anti-CoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target. 39(9), pp.3428-3434.
Link
155. Selvaraj, C., Dinesh, DC., Panwar, U., Abhirami, R., Bouřa, E., Singh, S.K., 2021. Structure-Based Virtual Screening and Molecular Dynamics Simulation of SARS-CoV-2 Guanine-N7 Methyltransferase (nsp14) for Identifying Antiviral Inhibitors against COVID-19. 39(13), pp.4582-4593.
Link
154. Selvaraj, C., Panwar, U., Dinesh, DC., Bouřa, E., Sing, P., Dubey, V.K., Singh, S.K., 2021. Microsecond MD Simulation and Multiple-Confirmation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease. 8, pp.595273.
Link
153. Adhikary, R., Khandelwal, R., Madhavi, M., Khurana, N., Sharma, K., Hussain T., Nayarisseri, A., Singh, S.K., 2021. Structural Insights into the Molecular Design of ROS1 inhibitor for the treatment of Non-Small Cell Lung Cancer (NSCLC). 17(3), pp.387-401.
Link
152. Yadav, R., Selvaraj, C., Aarthy, M., Kumar, P., Kumar, A., Singh, S.K., Giri, R., 2021. Investigating into the molecular interactions of flavonoids targeting NS2B-NS3 protease from ZIKA virus through in-silico approaches. 39(1), pp.272-284.
Link
2020
151. Aarthy, M., Panwar, U., Singh, S.K., 2020. Structural dynamic studies on identification of EGCG analogues for the inhibition of Human Papillomavirus E7. , 10(1), pp.8661
Link
150. Khandelwal, R., Nayarisseri, A., Madhavi, M., Selvaraj, C., Panwar,U., Sharma, K., Hussain, T., Singh, S.K., 2020. Shape-based Machine Learning Models for the potential Novel COVID-19 protease inhibitors assisted by Molecular Dynamics Simulation. 20(24), pp.2146-2167.
Link
149. Chinnasamy, S., Selvaraj, G., Selvaraj, C., Kaushik, A.C., Kaliamurthi, S., Khan, A., Singh, S.K., Wei, D.Q., 2020. Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2). 144, pp.53-66.
Link
148. Choudhary, P., Bhowmik, A., Chakdar, H., Khan, MA., Selvaraj, C., Singh, S.K., Murugan, K., Kumar, S., 2020. Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach. 1-13.
Link
147. Khan, M.A., Gupta, K.K., Singh, S.K., 2020. A Review on Pharmacokinetics properties of antiretroviral drugs to treat HIV-1 infections. DOI:10.2174/1573409916666201006143007.
Link
146. Choudhary, P., Chakdar, H., Singh, D., Selvaraj, C., Kumar, S., Singh, S.K., Saxena, A.K., 2020. Computational studies reveal piperine, the predominant oleoresin of black pepper (Piper nigrum) as a potential inhibitor of SARS-CoV-2 (COVID-19). 119(8), pp.1333-1342.
Link
145. Panwar, U., Singh, S.K., 2020. Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors. , 32, PP. 337–352.
Link
144. Shree, P., Mishra, P., Selvaraj, C., Singh, S.K., Chaube, R., Garg, N., & Tripathi, Y. B. , 2020. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study. pp. 1-14.
Link
143. Shunmuga Priya, V., Pradiba, D., Aarthy, M., Singh, S.K., Achary, A., & Vasanthi, M., 2020. In-silico strategies for identification of potent inhibitor for MMP-1 to prevent metastasis of breast cancer. pp. 1-20.
Link
142. Nayarisseri, A., Khandelwal, R., Singh, S.K., 2020. Identification and Characterization of Lipopeptide Biosurfactant Producing Microbacterium sp Isolated from Brackish River Water. 20(24), pp.2221-2234.
Link
141. Kumar, D., Sharma, N., Aarthy, M., Singh, S.K., Giri, R., 2020. Mechanistic insights into Zika virus NS3 helicase inhibition by Epigallocatechin-3-gallate. , 5(19), pp.11217-11226.
Link
140. Pandey, B., Aarthy, M., Sharma, M., Singh, S.K., Kumar, V., 2020. Computational analysis identifies druggable mutations in human rBAT mediated Cystinuria. pp.1-10.
Link
139. Sasidharan, S., Selvaraj, C., Singh, S.K., Dubey, V.K., Kumar, S., Fialho, A.M. and Saudagar, P., 2020. Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations. pp.1-16.
Link
138. Sivakamavalli, J., Selvaraj, C., Vaseeharan, B.,Park, K., Kwak,I., Singh, S.K., 2020. Characterization and structural analysis of prophenoloxidase in mudcrab Scylla serrata and discovering novel chemical inhibitors through virtual screening. 31, pp.1563–1584.
Link
137. Gupta, K.K., Khan, M.A., Singh, S.K., 2020. Constitutive inflammatory cytokine storm: A major threat to human health. 40(1), pp.19-23.
Link
2019
136. Kumar, D., Aarthy, M., Kumar, P., Singh, S.K, Uversky, V.N., Giri, R., Singh, S.K., Uversky, V.N., Giri, R., 2019. Targeting the NTPase site of Zika virus NS3 helicase for inhibitor discovery. pp.1–11.
Link
135. Sivakamavalli, J., Selvaraj, C., Singh, S.K., Park, K., Kwak, I.S. and Vaseeharan, B., 2019. Effect of Amino Acid Substitution in the Penaeus monodon LGBP and Specificity Through Mutational Analysis. pp.1-13.
Link
134. Limaye, A., Sweta, J., Mudgal, U., Mukherjee, S., Sharma, S., Hussain, T., Nayarisseri, A. Singh, S.K., 2019. In silico insights on Disialoganglioside GD2: A Potential target for Pediatric Neuroblastoma. , 19(30), pp.2766-2781.
Link
133. Prabhu, S.V., Singh, S.K., 2019. Identification of Dual negative allosteric modulators of Group I mGluR family: A shape based screening, ADME Prediction, Induced Fit Docking and Molecular Dynamics approach against Neurodegenerative Diseases. , 19(29), pp.2687-2707.
Link
132. Selvaraj, C., Selvaraj, G., Kaliamurthi, S., Cho, W.C., Wei, D.Q., Singh, S.K., 2019. Ion channels as therapeutic targets for type 1 diabetes mellitus. , 21(2), pp.132-147.
Link
131. Chinnasamy, S., Selvaraj, G., Kaushik, A.C., Kaliamurthi, S., Selvaraj, C., Singh, S.K., Thirugnanasambandam, R., Gu. K., Wei, D.Q., 2019. Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: Assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations. 38(14), pp.4325-4335.
Link
130. Panwar, U., Chandra, I., Selvaraj, C., Singh, S.K., 2019. Current Computational Approaches for the Development of Anti-HIV Inhibitors: An Overview. 25(31), pp.3390-3405.
Link
129. Aher, A., Udhwani, T., Khandelwal, R., Limaye, A., Hussain, T.,Nayarisseri, Singh, S.K., 2019. In silico insights on IL-6: A Potential target for Multicentric Castleman Disease. 16(5), pp.641-653.
Link
128. Gupta, K.K., Singh, S.K., 2019. Cdk5: A main culprit in neurodegeneration. 129(12), pp.1192-1197.
Link
127. Prabhu, S.V., Singh, S.K., 2019. Energetically optimized pharmacophore modeling to identify dual negative allosteric modulators against group I mGluRs in neurodegenerative diseases. , 38(8), pp.2326-2337.
Link
126. Rajavel, T., Banu, Priya, G., Suryanarayanan, V., Singh, S.K., Pandima, Devi, K., 2019. Daucosterol disturbs redox homeostasis and elicits oxidative-stress mediated apoptosis in A549 cells via targeting thioredoxin reductase by a p53 dependent mechanism. , 855, 112-123.
Link
125. Sharda, S., Khandelwal, R., Abhikary, R., Sharma, D., Majhi, M., Hussain, T., Nayarisseri, A., Singh, S.K., 2019. A Computer - Aided Drug Designing for Pharmacological inhibition of ALK inhibitors induces apoptosis and differentiation in Non-small cell lung cancer. , 19(13), pp.1129-1144.
Link
124. Ali, M.A., Vuree, S., Goud, H., Hussain, T., Nayarisseri, A., Singh, S.K., 2019. Identification of High affinity small molecules targeting Gamma Secretase for the treatment of Alzheimer’s Disease. 19(13), pp.1173-1187.
Link
123. Jeyakumar, M., Sathya, S., Gandhi, S., Tharra, P., Suryanarayanan, V., Singh, S.K., Baire,B., Devi, K.P., 2019. α-bisabolol β-D-fucopyranoside as a potential modulator of β-Amyloid peptide induced neurotoxicity: an in vitro & in silico study. , 88, pp.102935.
Link
122. Singh, S.K., Nayarisseri, A., 2019. Functional Inhibition of VEGF and EGFR Suppressors in Cancer Treatment. 19 (3), pp. 178-179.
Link
121. Choudhary, P., Chakdar, H., Singh, A., Kumar, S., Singh, S.K., Aarthy, M., Goswani, S.K,, Srivastava, A.K., Saxena, A.K., 2019. Computational identification and antifungal bioassay reveals phytosterols as potential inhibitor of Alternaria arborescens. , 21, pp.1-15.
Link
120. Prabhu, S.V., Singh, S.K., 2019. E-Pharmacophore-based screening of mGluR5 Negative Allosteric Modulators for Central Nervous System Disorder. , 78, pp.414-423.
Link
119. Yadav, M,, Khandelwal, R., Mudgal, U., Srinitha, S., Khandekar, N., Nayarisseri, A., Vuree, S., Singh, S.K., 2019. Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach. 20(9),pp.2681-2692.
Link
118. Sweta, J., Khandelwal, R., Srinitha, S., Pancholi, R., Adhikary, R., Ali, M.A., Nayarisseri, A., Vuree, S., Singh, S.K., 2019. Identification of High-Affinity Small Molecule Targeting IDH2 for the Clinical Treatment of Acute Myeloid Leukemia. 20(8),2287-2297
Link
117. Patidar, K., Panwar, U., Nayarisseri, A., Singh, S.K., 2019. An in silico approach to identify high affinity small molecule targeting m-TOR inhibitors for the clinical treatment of Breast Cancer. , 20(4),pp.1229-1241.
Link
116. Udhwani T, Mukherjee S, Sharma K, Sweta J, Khandekar N, Nayarisseri A, and Singh, S.K., 2019. Design of PD-L1 inhibitors for lung cancer. 15(2), pp.139-150.
Link
115. Shukla, P., Khandewal, R., Sharma, D., Dhar, A., Nayarisseri, A. and Singh, S.K., 2019. Virtual Screening of IL-6 Inhibitors for Idiopathic Arthritis. 15(2),pp.121-130.
Link
114. Gokhale, P., Chauhan, A.P.S., Arora, A., Khandekar, N., Nayarisseri, A. and Singh, S.K., 2019. FLT3 inhibitor design using molecular docking based virtual screening for acute myeloid leukemia. 15(2), pp.104-115.
Link
113. Jain, D., Udhwani, T., Sharma, S., Gandhe, A., Reddy, P.B., Nayarisseri, A. and Singh, S.K., 2019. Design of novel JAK3 Inhibitors towards Rheumatoid Arthritis using molecular docking analysis. 15(2), pp.68-78.
Link
112. Suryanarayanan, V., and Singh, S.K., 2019. Deciphering the binding mode and mechanistic insights of pentadecylidenemalonate (1b) as activator of histone acetyltransferase PCAF. 37(9), pp.2296-2309.
Link
2018
111. Kumar, A., Liang, B., Aarthy, M., Singh, S.K., Garg, N., Mysorekar, I.U. and Giri, R., 2018. Hydroxychloroquine Inhibits Zika Virus NS2B-NS3 Protease. 3(12), pp.18132-18141.
Link
110. Khandelwal, R., Chauhan, A.P.S., Bilawat, S., Gandhe, A., Hussain, T., Hood, E.A., Nayarisseri, A. and Singh, S.K., 2018. Structure-based Virtual Screening for the Identification of High-affinity Small Molecule Towards STAT3 for the Clinical Treatment of Osteosarcoma. 18(29), pp.2511-2526.
Link
109. Sharma, K., Patidar, K., Ali, M.A., Patil, P., Goud, H., Hussain, T., Nayarisseri, A. and Singh, S.K., 2018. Structure-Based Virtual Screening for the Identification of High Affinity Compounds as Potent VEGFR2 Inhibitors for the Treatment of Renal Cell Carcinoma. 18(25), pp.2174-2185.
Link
108. Selvaraj, C., Priya, R.B. and Singh, S.K., 2018. Exploring the biology and structural architecture of sortase roleon Biofilm formation in gram positive pathogens. , 18(29), pp.2462-2480.
Link
107. Singh, S.P., Selvaraj, C., Knowar, B.K., Singh, S.K., Singh, C.B. and Sahoo, D., 2018. Competitive Inhibition of Quercetin and Apigenin at the ATP Binding site of D-Alanine-D-Alanine Ligase of Helicobacter pylori – A Molecular Model-ing Approach. 7(5), pp.340-348.
Link
106. Sinha, K., Majhi, M., Thakur, G., Patidar, K., Sweta, J., Nayarisseri, A. and Singh, S.K., 2018. Computer aided Drug Designing for the identification of high affinity small molecule targeting CD20 for the clinical treatment of Chronic Lymphocytic Leukemia (CLL). 18(29), 2527-2542.
Link
105. Selvaraj, C., Singh, S.K., 2018. Computational and Experimental Binding Mechanism of DNA-drug Interactions., 24 (32), pp. 3739-3757.
Link
104. Majhi, M., Kanwar, N., Chouksey, M., Sukhla, R., Nayarisseri, A. and Singh, S.K., 2018. An in silico Investigation of Potential EGFR Inhibitors for the clinical treatment of Colorectal Cancer. 18(27), pp. 2355-2366.
Link
103. Panwar, U., Singh, S.K., 2018. Identification of novel pancreatic lipase inhibitors using structure based virtual screening, docking and simulations studies. 19(4), pp.449-457.
Link
102. Nayak, C., Chandra, I. and Singh, S.K., 2018. An In silico pharmacological approach towards the discovery of potent inhibitors to combat drug resistance HIV-1 protease variants. 120(6), pp.9063-9081.
Link
101. Aarthy, M., Singh, S.K., 2018. Discovery of potent inhibitors for the inhibition of Dengue Envelope protein: An In silico Approach. , 18(18), pp.1585-1602.
Link
100. Nayarisseri, A., Singh, P. and Singh, S.K., 2018. Screening, isolation and characterization of biosurfactant-producing Bacillus tequilensis strain ANSKLAB04 from brackish river water. , 16, pp.7103–7112.
Link
99. Das, M., Prakash, S., Nayak, C., Thangavel, N., Singh, S.K., Manisankar, P. and Devi, K.P., 2018. Dihydroactinidiolide, a natural product against Aβ25-35 induced toxicity in Neuro2A cells: Synthesis, in silico and in vitro studies. , 81, pp.340-349.
Link
98. Suryanarayanan, V., Rajavel, T., Devi, K.P. and Singh, S.K., 2018. Structure Based Identification and Biological Evaluation of Novel and Potent Inhibitors of PCAF Catalytic Domain. , 120, pp.823-834.
Link
97. Nayarisseri, A., Singh, P. and Singh, S.K., 2018. Screening, isolation and characterization of biosurfactant producing Bacillus subtilis strain ANSKLAB03. , 14(6), pp.304-314.
Link
96. Dhanasekaran, S., Rameshthangam, P., Venkatesan, S., Singh, S.K., Vijayan, S.R., 2018. In Vitro and In Silico Studies of Chitin and Chitosan Based Nanocarriers for Curcumin and Insulin Delivery. , 26(10), pp.4095-4113.
Link
95. Prabhu, S.V., Singh, S.K., 2018. Atom-based 3D-QSAR, induced fit docking, and molecular dynamics simulations study of thieno[2,3-b]pyridines negative allosteric modulators of mGluR5. , 38(3), pp.225-239.
Link
94. Malar, D.S., Suryanarayanan, V., Prasanth, M.I., Singh, S.K. ,Balamurugan, K. and Devi, K.P., 2018. Vitexin inhibits Aβ25-35 induced toxicity in Neuro-2a cells by augmenting Nrf-2/HO-1 dependent antioxidant pathway and regulating lipid homeostasis by the activation of LXR-α. , 50, pp.160-171.
Link
93. Aarthy, M., Kumar, D., Giri, R. and Singh, S.K., 2018. E7 Oncoprotein of Human Papillomavirus: Structural Dynamics and Inhibitor Screening Study. , 658, pp.159-177.
Link
92. Panwar, U. and Singh, S.K., 2018. An overview on Zika Virus and the importance of Computational Drug Discovery. , 3(2), pp.43-51.
Link
91. Rajavel, T., Packiyaraj, P., Suryanarayanan, V., Singh, S.K. , Ruckmani, K. and Devi, K.P., 2018. β-Sitosterol targets Trx/Trx1 reductase to induce apoptosis in A549 cells via ROS mediated mitochondrial dysregulation and p53 activation.,8(1), p.2071.
Link
90. Suryanarayanan, V. and Singh, S.K.,2018. Unravelling novel congeners from acetyllysine mimicking ligand targeting a lysine acetyltransferase PCAF bromodomain. , 36(16), pp. 4303-4319.
Link
89. Vijayakumar, S., Manogar, P., Prabhu, S. and Singh, S.K., 2018. Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease. , 8(6), pp.413-420.
Link
88. Panwar, U., Singh, S.K., 2018. Structure based Virtual Screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75). , 36(12), pp.:3199-3217.
Link
87. Shanmuganathan, B., Suryanarayanan, V., Sathya, S., Narenkumar, M., Singh, S.K. , Ruckmani, K. and Devi, K.P., 2018. Anti-amyloidogenic and anti-apoptotic effect of α-bisabolol against Aβ induced neurotoxicity in PC12 cells. , 143, pp.1196-1207.
Link
86. Pradiba, D., Aarthy, M., Shunmugapriya, V., Singh, S.K., 2018. Structural insights into the binding mode of flavonols with the active site of Matrix MetalloProteinase-9 through molecular docking and Molecular Dynamic Simulations studies. Journal of Biomolecular Structure and Dynamics , 36 (14), pp. 3718-3739.
Link
2017
85. Panwar, U., Singh, S.K., 2017. Computational drug discovery: An avenue for targeting the protein-protein interaction between HIV-1 integrase and LEDGF/p75. , 08(04), pp. 27.
Link
84. Bandaru, S., Alvala, M., Nayarisseri, A., Sharda, S., Goud, H., Mundluru, H.P. and Singh, S.K., 2017. Molecular Dynamic Simulations Reveal Suboptimal Binding of Salbutamol in T164I Variant of β2 Adrenergic Receptor. , 12(10), p.e0186666.
Link
83. Joshi, H., Seniya, S.P., Suryanarayanan, V., Patidar, N.D., Singh, S.K. , Jain. V., 2017. Dissecting the Structure-function Relationship in Lysozyme Domain of Mycobacteriophage D29-encoded Peptidoglycan Hydrolase. , 591(20), pp.3276-3287.
Link
82. Sharda, S., Sarmandal, P., Cherukommu, S., Dindhoria, K., Yadav, M., Bandaru, S., Sharma, A., Sakhi, A., Vyas, T., Hussain, T. and Nayarisseri, A. and Singh, S.K., 2017. A Virtual Screening approach for the Identificationof High affinity small molecules targeting BCR-ABL1 inhibitors for the treatment of Chronic Myeloid Leukemia. , 17(26), pp.2989-2996.
Link
81. Karthi, N., Karthiga, A., Kalaiyarasu, T., Stalin, A., Manju, V., Singh, S.K., Cyril, R. and Lee, S.M., 2017. Exploration of cell cycle regulation and modulation of the DNA methylation mechanism of pelargonidin: Insights from the molecular modeling approach. , 70, pp.175-185.
Link
80. Sharma, N., Murali, A., Singh, S.K., , and Giri, R., 2017. Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein. , 104, pp.1046-1054.
Link
79. Thangaraj, K., Karthiga, A., Natesan, K., Ramasamy, S., Cyril, R., Singh, S.K., Vaiyapuri, M., 2017. In Silico Molecular Docking Analysis Of Orientin, A Potent Glycoside of Luteolin against BCL-2 Family Proteins. 9(5),pp.65-72.
Link
78. Bandaru, S., Sumithnath, T.G., Sharda, S., Lakhotia, S., Sharma, A., Jain, A., Hussain, T., Nayarisseri, A. and Singh, S.K., 2017. Helix-coil transition signatures BRAF V600E mutation and virtual screening for inhibitors directed against mutant BRAF. 18(6),pp.527-534.
Link
77. Nivedha, R.P., Suryanarayanan, V., Selvaraj, C., Singh, S.K., Rajalakshmi, M., 2017. Chemopreventive effect of saponin isolated from Gymnema sylevestre on prostate cancer through in silico and in vivo analysis. , 26, pp.1915–1925.
Link
76. Bhardwaj, R., Das, M., Singh, S., Chiranjivi, A.K., Prabhu, S.V., Singh, S.K., Dubey, V.K., 2017. Evaluation of CAAX prenyl protease II of Leishmania donovani as potential drug target: infectivity and growth of the parasite is significantly lowered after the gene knockout. , 102, pp.156–160.
Link
75. Gupta, S., Suryanarayanan, V., Yadav, S., Singh, S.K., Saxena, J.K., 2017. Delineating the role of ionic interactions in structural and functional integrity of B. malayi Guanylate kinase. , 98, pp.357-365.
Link
74. Prabhu, S.V, Tiwari, K., Suryanarayanan, V., Dubey, V.K. and Singh, S.K., 2017. Exploration of new and potent lead molecules against CAAX prenyl protease I of Leishmania donovani through Pharmacophore based virtual screening approach. , 20(3),pp.255-271.
Link
73. Aarthy, M., Panwar, U., Selvaraj, C. and Singh, S.K., 2017. Advantages of Structure-Based Drug Design Approaches in Neurological Disorders. , 15(8), pp.1136-1155.
Link
72. Gupta, S., Yadav, S., Suryanarayanan, V., Singh, S.K., Saxena, J.k., 2017. Investigating the folding pathway and substrate induced conformational changes in B. malayi Guanylate kinase. , 94(Pt A):621-633.
Link
2016
71. Selvaraj, C., Krishnasamy, G., Jagtap, S.S., Patel, S.K., Dhiman, S.S., Kim, T.S., Singh, S.K., and Lee, J.K., 2016. Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations. , 114, pp.244-256.
Link
70. Sivakamavalli, J., Selvaraj, C., Singh, S.K., Vaseeharan, B., 2016. Modelling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. 63(6), pp.779-788.
Link
69. Paital, B., Sablok, G., Kumar, S., Singh, S.K., Chainy, G.B.N., 2016. Investigating the Conformational Structure and Potential Site Interactions of SOD Inhibitors on Ec-SOD in Marine Mud Crab Scylla serrata: A Molecular Modeling Approach. , 8(3), pp.312-318.
Link
68. Bandaru, S., Alvala, M., Akka, J., Sagurthi, S.R., Nayarisseri, A., Singh, S.K., Mundluru, H.P., 2016. Identification of Small Molecule as a High Affinity β2 Agonist Irrespectively Targeting Wild and Mutated (Thr164Ile) β 2 Adrenergic Receptor in the Treatment of Bronchial. , 22 (34), pp.5221-5233.
Link
67. Gunasekaran, D., Sridhar, J., Suryanarayanan, V., Manimaran, N.C. and Singh, S.K., 2016. Molecular modelling and structural analysis 1 of nAChR variants uncovers the mechanism of resistance to snake toxins. , 35(8), pp.1654-1671.
Link
66. Bhardwaj, R., Kumar, R., Singh, S.K., Selvaraj, C., Dubey, V.K., 2016. Understanding the importance of conservative hypothetical protein LdBPK_070020 in
Leishmania donovani and its role in subsistence of the parasite. , 596, pp. 10-21.
Link
65. Singh, S., Vijaya Prabhu, S., Suryanarayanan, V., Bhardwaj, R., Singh, S.K., Dubey, V.K., 2016. Molecular docking and structure based virtual screening studies of potential drug target, CAAX prenyl proteases, of Leishmania donovani. , 34(11), pp.2367-2386.
Link
64. Sachithanandham, J., Reddy, K.K., Solomon, K., David, S., Singh, S.K., Ramalingam, V.V., Pulimood, S.A., Abraham, O.C., Rupali, P., Sridharan, G. and Kannangai, R., 2016. Effect of HIV-1 Subtype C integrase mutations implied using molecular modeling and docking data. , 12(3), pp.221-230.
Link
63. Patidar, K., Deshmukh, A., Bandaru, S., Lakkaraju, C., Girdhar, A., Vr, G., Banerjee, T., Nayarisseri, A. and Singh, S.K., 2016. Virtual Screening Approaches in Identification of Bioactive Compounds Akin to Delphinidin as Potential HER2 Inhibitors for the Treatment of Breast Cancer. 17(4), pp.2291-2295.
Link
62. Vanitha, R., Karthiga, A., Singh, S.K., Edayadulla, N., Ramesh, P., Kamaraj S.K., 2016. Synthesis, antibacterial studies, and molecular modelling studies of 3,4-dihydropyrimidinone compounds. , 9(1), pp.31-40.
Link
2015
61. Saranyah, K., Kalva, S., Mukund, N., Singh, S.K., Saleena, L.M., 2015. Homology modeling and in silico site directed mutagenesis of pyruvate ferredoxin oxidoreductase from Clostridium thermocellum. 18(10), pp.975-989.
Link
60. Suryanarayanan, V., Singh, S.K., Assessment of dual inhibition property of newly discovered inhibitors against PCAF and GCN5 through insilico screening, molecular dynamics simulation and DFT approach., 35(5),pp.370-380.
Link
59. Muralidharan, A.R., Selvaraj, C., Singh, S.K., Sheu, J.R., Thomas, P.A. and Geraldine, P., 2015. Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in Vitro System., 55(8), pp.1686-1697.
Link
58. Sivakamavalli, J., Tripathi, S.K., Singh, S.K., Vaseeharan, B., 2015. Homology Modelling, Molecular dynamics and docking studies of pattern recognition transmembrane protein-ipopolysaccharide β-1, 3 glucan binding protein from Fenneropeaneaus indicus. 33(6), pp.1269-1280.
Link
57. Singh, S.K., Selvaraj, C., 2015. 182 Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors. 33 (sup1),pp. 120-120.
Link
56. Sivakamavalli, J., Selvaraj, C., Singh, S.K., & Vaseeharan, B., 2015. Molecular cloning, relative expression and structural analysis of pattern recognition molecule β-glucan binding protein from mangrove crab Episesarma tetragonum . 62(3), pp. 416-423.
Link
55. Tripathi, S.K., Soundarya, R.N., Singh, P. and Singh, S.K., 2015. Comparative analysis of various electrostatic potentials on docking precision against Cyclin-dependent kinase 2 protein: A multiple docking approach. , 85(2), pp.107-118.
Link
54. Sivakamavalli, J., Selvaraj, C., Singh, S.K., Vaseeharan, B., 2015. In vitro and In silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of HEME blockers against activity.
, 29(5), pp.186-98 ;
Link
53. Selvaraj, C., Priya, R.B., Lee, J.K. and Singh, S.K., 2015. Mechanistic Insights of SrtA-LPXTG Blockers targeting the transpeptidase mechanism in Streptococcus mutans. , 5(122), pp.100498-100510.
Link
52. Reddy, K.K., Singh, S.K., 2015. Insight into the Binding Mode between N-Methyl Pyrimidones and Prototype Foamy Virus Integrase-DNA Complex by QM-Polarized Ligand Docking and Molecular Dynamics Simulations. , 15(1), pp.43-49.
Link
51. Selvaraj, C., Omer, A., Singh, P. and Singh, S.K., 2015. Molecular insights of protein contours recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. , 2 11(1), pp.178-89.
Link
50. Karthiga, A., Tripathi, S.K., Shanmugam, R., Suryanarayanan, V. and Singh, S.K., 2015. Targeting the cyclin binding groove site to inhibit the catalytic activity of CDK2/cyclin A complex using p27KIP1 derived peptidomimetic inhibitors. 8(1),pp. 11-24.
Link
2014
49. Selvaraj, C., Singh, P. and Singh, S.K., 2014. Molecular Insights on analogs of HIV PR inhibitors towards HTLV-1 PR through QM/MM interactions and molecular dynamics studies: Comparative structure analysis of wild and mutant HTLV-1 PR., 27(12), pp.696-706.
Link
48. Sivakamavalli, J., Selvaraj, C., Singh, S.K., Vaseeharan, B., 2014. Exploration of protein-protein interaction effects on alpha-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. , 32(11), pp.1841-1854.
Link
47. Selvaraj, C., Bharathi Priya, R. and Singh, S.K., 2014. Communication of γ phage lysin plyG enzymes binding towards SrtA for inhibition of Bacillus anthracis: Protein-Protein Interaction and Molecular Dynamics Study. , 21(5), pp.257-265.
Link
46. Selvaraj, C., Singh, P. and Singh, S.K., 2014. Molecular modeling studies and Comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors. 34(5), pp.361-71.
Link
45. Yadav, S., Gupta, S., Selvaraj, C., Doharey, P.K., Verma, A., Singh, S.K., and Saxena, J.K., 2014. In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q. , 9(9), p.e106413.
Link
44. Selvaraj, C., Singh, S.K., 2014. Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation. 32(8), pp. 1333-1349.
Link
43. Selvaraj, C., Sivakamavalli, J., Vaseeharan, B., Singh, P. and Singh, S.K., 2014. Examine the Characterization of Biofilm formation and Inhibition by targeting SrtA Mechanism in Bacillus subtilis: A Combined Experimental and Theoretical Study. , 20(8), pp. 2364.
Link
42. Reddy, K.K., Singh, S.K., 2014. Combined Ligand and Structure-based approaches on HIV-1 integrase strand transfer inhibitors. , 218, pp. 71-81.
Link
41. Vijayalakshmi, P., Selvaraj, C., Beema Shafreen, R.M., Singh, S.K., Karutha Pandian, S., and Daisy, P., 2014. Ligand based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus. , 27(7), pp.429-437.
Link
40. Selvaraj, C., Sivakamavalli, J., Baskaralingam, V. and Singh, S.K., 2014. Virtual Screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: A combined experimental and theoretical study. , 34(3),pp.221-232.
Link
39. Muralidharan, A.R., Selvaraj, C., Singh, S.K., Jesudasan, C.N., Geraldine, P. and Thomas, P.A., 2014. Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain. , 23(5), pp.2445-2455.
Link
38. Sivakamavalli, J., Selvaraj, C., Singh, S.K., Vaseeharan, B., 2014. Interaction investigations of crustacean β-GBP recognition towards pathogenic microbial cell membrane and stimulate upon Prophenoloxidase activation. , 27(4), pp.173-183.
Link
37. Beema Shafreen, R.M., Selvaraj, C., Singh, S.K., Karutha Pandian, S., 2014. In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes. , 27(2), pp.106-116.
Link
36. Selvaraj, C., Singh, P. and Singh, S.K., 2014. Investigations on the Interactions of lambda Phage-Derived Peptides Against the SrtA Mechanism in Bacillus anthracis. , 172(4), pp.1790-806.
Link
35. Tripathi, S.K., and Singh, S.K., 2014. Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: Prediction of binding modes and potency by QM/MM interaction, MESP and MD simulation. , 10(8), pp.2189-201.
Link
34. Selvaraj, C., Sivakamavalli, J., Vaseeharan, B., Singh, P. and Singh, S.K., 2014. Structural Elucidation of SrtA enzyme in Enterococcus faecalis: An Emphasis on Screening of Potential Inhibitors against the Biofilm Formation. , 10(7), pp.1775-1789.
Link
33. Reddy, K.K., Singh, P. and Singh, S.K., 2014. Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations. , 10(3), pp.526-536.
Link
2013
32. Suryanarayanan, V., Singh, S.K., Tripathi, S.K., Selvaraj, C., Reddy, K.K., Karthiga, A., 2013. A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors. ,24(12), pp.1025-1040.
Link
31. Tripathi, S.K., Muttineni, R., Singh, S.K., 2013. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors. , 334, pp.87-100.
Link
30. Reddy, K.K., Singh, S.K.,, Tripathi, S.K., Selvaraj, C. and Suryanarayanan, V., 2013. Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14alpha-demethylase inhibitors. 33(4), pp. 234-243.
Link
29. Reddy, K.K., Singh, S.K., Tripathi, S.K. and Selvaraj, C., 2013. Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies. 24(7),pp.581-95.
Link
28. Shafreen, R.M.B., Selvaraj, C., Singh, S.K., Pandian, S.K.,2013. Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase. 26(6), pp.276-285.
Link
27. Vijayalakshmi, P., Selvaraj, C., Singh, S.K., Nisha, J., Saipriya, K. and Daisy, P., 2013. Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation. 31(6), pp.561-571.
Link
26. Singh, P., Singh, S.K., Selvaraj, C., Singh, R.K., 2013. 195 In silico study on HIV-PRIs substructures to terminate proteolytic activity in HTLV. 31(Sup1),pp.127-127.
Link
25. Singh, S.K., Selvaraj, C., 2013. 186 Molecular dynamics and ligand based studies for the validation of potential inhibitors for SrtA against Bacillus anthracis. 31(sup1), pp.119-120.
Link
2012
24. Tripathi, S.K., Selvaraj, C., Singh, S.K., Reddy, K.K., 2012. Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads. , 2012, 21(12), pp. 4239-4251.
Link
23. Selvaraj, C., Singh, S.K., Tripathi, S.K., Reddy, K.K. and Rama, M., 2012. In silico screening of Indinavir based compounds targeting proteolytic activity in HIV-PR: Binding Pocket Fit Approach. , 21(12), pp.4060-4068.
Link
22. Tripathi, S.K., Singh, S.K., Singh, P., Chellaperumal, P., Reddy, K.K. and Selvaraj, C., 2012. Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach., 25(10), pp. 504-12.
Link
21.. Fazil, M.H.U.T., Kumar, S., Rao, N.S., Selvaraj, C., Singh, S.K.,2012. Pandey, H.P. Singh, D.V. Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae. , 30(5), pp.574-84.
Link
20. Singh, S.K.,Tripathi, S.K., Dessalew, N. and Singh, P., 2012. Cyclin Dependent Kinase as Significant Target for Cancer Treatment. , 8(3), pp.225-235.
Link
19. Grover, A., Katiyar, S.P., Singh, S.K., Dubey, V.K., Sundar, D., 2012. A leishmaniasis study: structure-based screening and molecular dynamics mechanistic analysis for discovering potent inhibitors of spermidine synthase. , 2012, 1824(12): 1476-83.
Link
18. Reddy, K.K., Singh, S.K., Dessalew, N., Tripathi, S.K., Selvaraj, C., 2012. Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors. , 2012, 27(3), pp.339-347.
Link
17. Daisy, P., Vijayalakshm, P., Selvaraj, C., Singh, S.K., Saipriya, K., 2012. Targeting Multidrug Resistant Mycobacterium tuberculosis HtrA2 with Identical Chemical Entities of Fluoroquinolones. , 2012, 74 (3), 217-22.
Link
16. Rayalu, D.J., Selvaraj, C., Singh, S.K., Ganeshan, R., Kumar, N.U., Seshapani, P., 2012. Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin - B receptor domain. , 8(2), 81-6.
Link
2011
15. Daisy, P., Singh, S.K., Vijayalakshmi, P., Selvaraj, C., Rajalakshmi, M., Suveena, S., 2011. A database for the predicted pharmacophoric features of medicinal compounds. , 2011, 6(4), p.167.
Link
14. 104. Selvaraj, C., Tripathi, S.K., Reddy, K.K., Singh, S.K., 2011. Tool development for Prediction of pIC50 values from the IC50 values - A pIC50 value calculator. , 5(2), pp. 1104-1109.
Link
2008-2010
Contact Us
Department of Bioinformatics, Science Block, Alagappa University, Karaikudi-630 004,Tamil Nadu, India
- +(91) 4565 223342
- skysanjeev@gmail.com
sksingh@alagappauniversity.ac.in
2006-2007
Before 2005