88. Pradiba D, Aarthy M, Shunmugapriya V,
Singh SK . Structural insights into the binding mode of flavonols with the active site of Matrix MetalloProteinase-9 through molecular docking and Molecular Dynamic Simulations studies. J. Biomol. Struct. Dyn.; 2017 [Accepted].
87. Bandaru S, Alvala M, Nayarisseri A, Sharda S, Goud H, Mundluru HP,
Singh SK . Molecular Dynamic Simulations Reveal Suboptimal Binding of Salbutamol in T164I Variant of β2 Adrenergic Receptor. Plos One.; 2017 [Accepted].
86. Shanmuganathan B, Suryanarayanan V, Sathya S, Narenkumar M,
Singh SK , Ruckman K, Devi KP. Anti-amyloidogenic and anti-apoptotic effect of α-bisabolol against Aβ induced
neurotoxicity in PC12 cells. Eur. J. Med. Chem.; 2017 [Accepted].
85. Panwar U,
Singh SK . 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). J. Biomol. Struct. Dyn.; 2017 [Accepted].
84. Joshi H, Seniya SP, Suryanarayanan V, Petidar ND,
Singh SK , Jain V. Dissecting the Structure-function Relationship in Lysozyme Domain of Mycobacteriophage D29-encoded Peptidoglycan Hydrolase. FEBS Lett.; 2017 [Accepted].
83. Subramaniyan V, Palani M, Srinivasan P,
Singh SK . Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease. J. Pharm. Anal.; 2017 DOI: http://dx.doi.org/10.1016/j.jpha.2017.07.006, [Accepted].
82. Sharda S, Sarmandal P, Cherukommu S, Dindhoria K, Yadav M, Bandaru S, Sharma A, Sakhi A, Vyas T, Hussain T, Nayarisseri A,
Singh SK .A Virtual Screening approach for the Identificationof High affinity small molecules targeting BCR-ABL1 inhibitors for the treatment of Chronic Myeloid Leukemia. Curr. Top. Med. Chem.; 2017 DOI: 10.2174/1568026617666170821124512, [Accepted].
81. Natesan K, Arumugasamy K,
Thangaraj K, Antony S, Vaiyapuria M, Singh SK , Cyril R, Lee SM. Exploration of cell cycle regulation and modulation of the DNA methylation mechanism of pelargonidin: insights from the molecular modeling approach. Comput. Biol. Chem.; 2017 [Accepted].
80. Sharma N, Aarthy M, Singh SK , Giri R. Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein. Int. J. Biol. Macromol.; 2017 [Accepted].
79. Thangaraj K, Arumugasamy K, Natesan K, Ramasamy S, Cyril R, Singh SK ,Vaiyapuri M. In Silico Molecular Docking Analysis Of Orientin, A Potent Glycoside of Luteolin against BCL-2 Family Proteins. J. chem. pharm. res.; 2017, 9(5):65-72.
78. Srinivas B, Sumithnath T.G, Sharda S, Lakhotia S, Sharma A, Hussain T, Jain A, Nayarisseri A, Singh SK . Helix-coil transition signatures BRAF V600E mutation and virtual screening for inhibitors directed against mutant BRAF. Curr. Drug Metab.; 2017, DOI: 10.2174/1389200218666170503114611 [Accepted].
77. Nivedha R. P, Suryanarayanan V, Selvaraj C, Singh SK, M Rajalakshmi. Chemopreventive effect of saponin isolated from Gymnema sylevestre on prostate cancer through in silico and in vivo analysis. Med. Chem. Res.; 2017, DOI: 10.1007/s00044-017-1900-3 [Accepted].
76. Bhardwaj R , Das M , Singh S, Chiranjivi AK, Prabhu SV, Singh SK, Dubey VK. 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. Eur. J. Pharm. Sci.; 2017, 102:156–160.
75. Gupta S, Suryanarayanan V, Yadav S, Singh SK, Saxena JK. Delineating the role of ionic interactions in structural and functional integrity of B. malayi Guanylate kinase. Int. J. Biol. Macromol.; 2017, 98:357-365.
74. Prabhu SV, Tiwari K, Suryanarayanan V, Dubey VK, Singh SK. . Exploration of new and potent lead molecules against CAAX prenyl protease I of Leishmania donovani through Pharmacophore based virtual screening approach . COMB. CHEM. HIGH. T. SCR.; [Accepted].
73. Aarthy M, Panwar U, Selvaraj C, Singh SK. Advantages of Structure-Based Drug Design Approaches in Neurological Disorders. Current Neuropharmacology; 2017, DOI: 10.2174/1570159X15666170102145257 .
72. Gupta S, Yadav S, Suryanarayanan V, Singh SK, Saxena J.k. Investigating the folding pathway and substrate induced conformational changes in B. malayi Guanylate kinase Int. J. Biol. Macromol.; 2017, 94(Pt A):621-633 .
71. Selvaraj C, Krishnasamy G, Jagtap S.S, Patel S.K.S, Dhiman S.S, Kim Tae-Su, Singh SK, Lee J.K. Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations. Biochem. Eng. J.; 2016, 114: 244-256 .
70. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Modelling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. BBiotechnol. Appl. Biochem.;
69. Patil B, Sablok G, Kumar S, Singh SK, Chainy GBN. Investigating the Conformational Structure and Potential Site Interactions of SOD Inhibitors on Ec-SOD in Marine Mud Crab Scylla serrata: A Molecular Modeling Approach. Interdiscip Sci.; 2016, 8(3):312-8 .
68. Bandaru S, Alvala M, Akka J, Sagurthi SR, Nayarisseri A, Singh SK, Mundluru HP. 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. Curr. Pharm. Des.; 2016, 22 (34): 5221-5233.
67. Gunasekaran D, Sridhar J, Suryanarayanan V, Manimaran N C, Singh SK. Molecular modelling and structural analysis 1 of nAChR variants uncovers the mechanism of resistance to snake toxins. J. Biomol. Struct. Dyn.; 2016, 15:1-18 .
66. Bhardwaj R,Kumar R, Singh SK, Selvaraj C, Dubey VK. Understanding the importance of conservative hypothetical protein LdBPK_070020 in
Leishmania donovani and its role in subsistence of the parasite. Arch. Biochem. Biophys; 2016, 596: 10-21.
65. Singh S, Prabhu SV, Suryanarayanan V, Bhardwaj R, Singh SK, Dubey VK. Molecular docking and structure based virtual screening studies of potential drug target, CAAX prenyl proteases, of Leishmania donovani. J. Biomol. Struct. Dyn.; 2016,34(11):2367-86
64. Sachithanandham J, Reddy KK, KingSolomon SD, Singh SK, Ramalingam VV, Pulimood SA, Abraham OC, Pricilla Rupali GS, Kannangai R. Effect of HIV-1 Subtype C integrase mutations implied using molecular modeling and docking data. Bioinformation; 2016,12(3):221-230
63. Patidar K, Deshmukh A, Bandaru S, Lakkaraju C, Girdhar A, Vr G, Banerjee T, Nayarisseri A, Singh SK. Virtual Screening Approaches in Identification of Bioactive Compounds Akin to Delphinidin as Potential HER2 Inhibitors for the Treatment of Breast Cancer. Asian. Pac. J. Cancer Prev.; 2016, 17(4):2291-5.
62. Vanitha R, Karthiga A, Singh SK, Naushad E, Penugonda R, Sathish-Kumar K. Synthesis, antibacterial studies, and molecular modelling studies of 3,4-dihydropyrimidinone compounds. J. Chem. Biol. ; 2016, 9(1):31-40.
61. Saranyah K, Kalva S, Mukund N, Singh SK, Saleena LM. Homology modeling and in silico site directed mutagenesis of pyruvate ferredoxin oxidoreductase from Clostridium thermocellum. Comb. Chem. High Throughput Screen.;
60. Suryanarayanan V, Singh SK, Assessment of dual inhibition property of newly discovered inhibitors against PCAF and GCN5 through insilico screening, molecular dynamics simulation and DFT approach. J. Recept. Signal Transduct. Res.; 2015, 35(5):370-80.
59. Muralidharan AR, Selvaraj C, Singh SK, Sheu JR, Thomas PA, Geraldine P. Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in Vitro System. ACS-J. Chem. Inf .Model; 2015, 55(8):1686-97.
58. Sivakamavalli J, Tripathi SK, Singh SK, Vaseeharan B. Homology Modelling, Molecular dynamics and docking studies of pattern recognition transmembrane protein-ipopolysaccharide β-1, 3 glucan binding protein from Fenneropeaneaus indicus.
J. Biomol. Struct. Dyn.; 2015,33(6):1269-80.
57. Singh SK, Selvaraj C.182 Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors. J. Biomol. Struct. Dyn.;
2015, 33 (sup1), 120-120 .
56. Sivakamavalli J, Selvaraj C, Singh SK, & Vaseeharan B. Molecular cloning, relative expression and structural analysis of pattern recognition molecule β-glucan binding protein from mangrove crab Episesarma tetragonum. Biotechnol. Appl. Biochem.;
2015, 62(3): 416-23.
55. Tripathi SK, Soundarya RN,Singh P, Singh SK. Comparative analysis of various electrostatic potentials on docking precision against Cyclin-dependent kinase 2 protein: A multiple docking approach. Chem. Biol. Drug. Des.; 2015, 85(2): 107-18.
54. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. In vitro and In silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of HEME blockers against activity. J. Mol. Recognit.;
2015, 29(5):186-98 ;
53. Selvaraj C, Priya RB, Lee JK, Singh SK. Mechanistic Insights of SrtA-LPXTG Blockers targeting the transpeptidase mechanism in Streptococcus mutans. RSC Advances; 2015, 100498-100510 .
52. Reddy KK, Singh SK. 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. Curr. Top. Med. Chem.; 2015,15(1): 43-9.
51. Selvaraj C, Omer A, Singh P, Singh SK. Molecular insights of protein contours recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Mol. Biosyst.; 2015, 11(1): 178-89.
50. Karthiga A, Tripathi SK, Shanmugam R, Suryanarayanan V, Singh SK. Targeting the cyclin binding groove site to inhibit the catalytic activity of CDK2/cyclin A complex using p27KIP1 derived peptidomimetic inhibitors. J. Chem. Biol.;
2015, 8(1): 11-24.
49. Selvaraj C,Singh P, Singh S K. 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. J Mol Recognit; 2014, 27(12): 696-706.
48. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Exploration of protein-protein interaction effects on alpha-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. J. Biomol. Struct. Dyn.; 2014, 32(11):1841-54.
47. Selvaraj C, Priya RB, Singh SK. Communication of γ phage lysin plyG enzymes binding towards SrtA for inhibition of Bacillus anthracis: Protein-Protein Interaction and Molecular Dynamics Study. Cell Commun. Adhes.; 2014, 21(5): 257-65.
46. Selvaraj C, Singh P, Singh SK. Molecular modeling studies and Comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors.J. Recept. Signal. Transduct. Res.; 2014,34(5):361-71.
45. Yadav S,Gupta S, Selvaraj C, Verma A, Doharey PK, Singh SK, Saxena J. In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q. Plos One.; 2014, 9(9): e106413.
44. Selvaraj C, Singh SK. Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation. J. Biomol. Struct. Dyn.; 2014,32(8): 1333-49.
43. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh P, Singh SK. Examine the Characterization of Biofilm formation and Inhibition by targeting SrtA Mechanism in Bacillus subtilis: A Combined Experimental and Theoretical Study. J. Mol. Model; 2014, 20(8): 2364.
42. Reddy KK, Singh SK. Combined Ligand and Structure-based approaches on HIV-1 integrase strand transfer inhibitors. Chem. Biol. Interac.t; 2014, 218, 71-81.
41. Vijayalakshmi P, Selvaraj C, Shafreen RMB, Singh SK, Pandian SK, Daisy P. Ligand based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus. J. Mol. Recognit.; 2014 27(7):429-37.
40. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh SK. Virtual Screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: A combined experimental and theoretical study. J. Recept. Signal Transduct. Res.; 2014, 34(3):221-32.
39. Muralidharan A, Selvaraj C, Singh SK, Nelson Jesudasan CA, Geraldine P, Thomas P. Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain. Med. Chem. Res.; 2014, . 23(5):2445-55.
38. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Interaction investigations of crustacean β-GBP recognition towards pathogenic microbial cell membrane and stimulate upon Prophenoloxidase activation. J. Mol. Recognit.; 2014, 27(4):173-183.
37. Shafreen RM, Selvaraj C, Singh SK, Pandian SK. In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes. J. Mol. Recognit.; 2014, 27(2):106-116.
36. Selvaraj C, Singh P, Singh SK. Investigations on the Interactions of lambda Phage-Derived Peptides Against the SrtA Mechanism in Bacillus anthracis. Appl. Biochem. Biotechnol.; 2014, 172(4):1790-806.
35. Tripathi SK, Singh SK. 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. Mol. Biosyst.; 2014, 10(8): 2189-201.
34. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh P, Singh SK. Structural Elucidation of SrtA enzyme in Enterococcus faecalis: An Emphasis on Screening of Potential Inhibitors against the Biofilm FormationMol. BioSyst.;2014,10(7):1775-89.
33. Reddy KK, Singh P,Singh SK. Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations. Mol. BioSyst.; 2014, 10(3):526-36.
32. Suryanarayanan V, Singh SK, Tripathi SK, Selvaraj C, Konda Reddy K, Karthiga A. A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors. SAR QSAR Environ. Res.;2013, 24(12): 1025-40.
31. Tripathi SK, Muttineni R, Singh SK. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors. J. Theor. Biol.; 2013, 334, 87-100.
30. Reddy KK, Singh SK, Tripathi SK, Selvaraj C, Suryanarayanan V. Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14alpha-demethylase inhibitors. J. Recept. Signal. Transduct. Res.; 2013, 33(4): 234-43.
29. Reddy KK, Singh SK, Tripathi SK, Selvaraj C. Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies.SAR QSAR Environ Res.; 2013, 24(7):581-95.
28. Shafreen RM, Selvaraj C, Singh SK, Pandian SK. Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase.J. Mol. Recognit.; 2013, 26(6): 276-85.
27. Vijayalakshmi P, Selvaraj C, Singh SK, Nisha J, Saipriya K, Daisy P. Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation. J. Biomol. Struct. Dyn.; 2013, 31(6): 561-71.
26. Singh P, Singh SK, Selvaraj C, Singh RK. 195 In silico study on HIV-PRIs substructures to terminate proteolytic activity in HTLV. J. Biomol. Struct. Dyn.;
2013, 31 (Sup1):127-127 .
25. Singh SK, Selvaraj C.186 Molecular dynamics and ligand based studies for the validation of potential inhibitors for SrtA against Bacillus anthracis. J. Biomol. Struct. Dyn.;
2013, 31 (Sup1):119-120.
24. Tripathi SK, Selvaraj C, Singh SK, Reddy KK. Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads. Med. Chem. Res.; 2012, 21(12): 4239-4251.
23. Selvaraj C, Singh SK, Tripathi SK, Reddy KK, Rama M. In silico screening of Indinavir based compounds targeting proteolytic activity in HIV-PR: Binding Pocket Fit Approach. Med. Chem. Res.; 2012, 21(12): 4060-4068.
22. Tripathi SK, Singh SK, Singh P, Chellaperumal P, Reddy KK, Selvaraj C. Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach.J. Mol. Recognit.; 2012, 25(10): 504-12.
21.. Fazil MH, Kumar S, Rao NS, Selvaraj C, Singh SK, Pandey HP, Singh DV. Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae. J. Biomol. Struct. Dyn.; 2012, 30(5): 574-84.
20. Singh SK,Tripathi SK, Dessalew N, Singh P.Cyclin Dependent Kinase as Significant Target for Cancer Treatment. . Curr. Cancer Ther. Rev.; 2012, 8(3): 225-235.
19. Grover A, Katiyar SP, Singh SK, Dubey VK, Sundar D. A leishmaniasis study: structure-based screening and molecular dynamics mechanistic analysis for discovering potent inhibitors of spermidine synthase. Biochim. Biophys. Acta.; 2012, 1824(12): 1476-83.
18. Reddy KK, Singh SK, Dessalew N, Tripathi SK, Selvaraj C. Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors.J. Enzyme. Inhib. Med. Chem.; 2012, 27 (3): 339-47.
17. Daisy P; Vijayalakshm P, Selvaraj C, Singh SK, Saipriya K. Targeting Multidrug Resistant Mycobacterium tuberculosis HtrA2 with Identical Chemical Entities of Fluoroquinolones. Indian J. Pharm. Sci.; 2012, 74 (3): 217-22.
16. Rayalu DJ, Selvaraj C, Singh SK, Ganeshan R, Kumar NU, Seshapani P. Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin - B receptor domain.Bioinformation; 2012, 8(2): 81-6.
13. Rao NK, Yadav A, Singh SK. An ab initio quantum mechanical drug designing procedure: application to the design of balanced dual ACE/NEP inhibitors. J. Mol. Model.; 2009, 15(12): 1447-62.
12. Singh P, Devi YS, Singh SK. Pharmacophoric Analysis and Molecular Docking Studies on Selective Cyclooxygenase-2 (COX-2) Inhibitors and Their Hits. J. Biomol. Struct. Dyn.;
2009, 26 (6): 863-864 .
11. Singh SK, Tripathi SK, Dessalew N. CoMFA and CoMSIA-A 3D Quantitative Structure Activity Relationship Prediction on Benzodipyrazoles Series as Cyclin Dependent Kinase 2 (CDK2) Inhibitors. J. Biomol. Struct. Dyn.; 2009, 26 (6): 851-852 .
10. Rao NK, Singh SK,Jain S, Sonker M, Banerjee A, Aswathi A, Krishna A, Yadav A. Challenges in multi target drug designing and development of an accurate designing procedure. Biobytes; 2009, 4: 10-12.
9. Tripathi SK, Singh S, Singh SK. Pharmacophoric analysis and Molecular Docking studies on antifungal Azoles as CYP51 inhibitors. Biobytes; 2009, 4, 37-41.
8. Dessalew N, Singh SK. 3D-QSAR CoMFA and CoMSIA study on benzodipyrazoles as cyclin dependent kinase 2 inhibitors. Med. Chem.; 2008, 4(4), 313-21.
7. Rehna EA, Singh SK, Dharmalingam K. Functional insights by comparison of modeled structures of 18kDa small heat shock protein and its mutant in Mycobacterium leprae.Bioinformation; 2008, 3(5):230-4.