LAB MEMBERS

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Current Lab Members


Prof. Sanjeev Kumar Singh
Prof. Sanjeev Kumar Singh

Professor & Group Leader

Computer Aided Drug Designing
and Molecular Modeling
Dr. Rohit Karn
Dr. Rohit Karn

Project Scientist-1 (DBT-BIC), since 2025

Identification of Potent Drug for
Life-Threatening Diseases
Mrs. R. Abhirami
Mrs. R. Abhirami

Ph.D. Scholar, since 2020

Antimicrobial and Antibiofilm
Drug Discovery
Mr. M. Arun Pravin
Mr. M. Arun Pravin

Ph.D. Scholar, since 2021

Anti-Viral Development
Mr. Sushil Kumar
Mr. Sushil Kumar

Ph.D. Scholar, since 2021

Anti-Viral Development
Mrs. O. Rudhra
Mrs. O. Rudhra

Ph.D. Scholar, since 2021

Computational Neuroscience
Ms. Anushka Bhrdwaj
Ms. Anushka Bhrdwaj

Ph.D. Scholar, since 2022

Biosynthesis of Natural Products
Ms. G. Rubha Shri
Ms. G. Rubha Shri

Ph.D. Scholar, since 2022

Anti-Viral Development
Mrs. Khushboo Sharma
Mrs. Khushboo Sharma

Ph.D. Scholar, since 2022

Plasticizer Degradation
Mrs. Arshiya Khan
Mrs. Arshiya Khan

Ph.D. Scholar, since 2022

Dye Degradation
Mrs. S. Priyadharshini
Mrs. S. Priyadharshini

Ph.D. Scholar, since 2024

Oncogenic Virus


Lab Alumni (Ph.D.)


S. No. Photo Ph.D. Candidate Ph.D. Thesis Title Duration Current Position
1 Dr. Sunil Kumar Tripathi
Dr. Sunil Kumar Tripathi
Exploring the selectivity of Cyclin-Dependent Kinase 2 (CDK2) protein and its inhibitors towards therapeutic target for Cancer 2010 – 2014
Awarded: 19th August, 2014
Post Doctoral Fellow, Department of Chemistry, Georgia State University, Atlanta, USA
2 Dr. Chandrabose Selvaraj
Dr. Chandrabose Selvaraj
Structural insights into SrtA-LPXTG blockers and enhancement of microbial inhibition through beta-Cyclodextrin inclusion complex 2010 – 2014
Awarded: 24th December, 2014
Professor, Bioinformatics Division, Department of Marine Biotechnology, AMET University, Chennai, India
3 Dr. Karnati Konda Reddy
Dr. Karnati Konda Reddy
Mechanistic insights into HIV-1 Integrase inhibition by strand transfer and LEDGF/p75 binding site inhibitors 2010 – 2014
Awarded: 24th December, 2014
Assistant Professor, Bowie State University, USA
4 Dr. Suryanarayanan Venkatesan
Dr. Suryanarayanan Venkatesan
Theoretical and experimental studies on Histone Acetyltransferases as epigenetic target for cancer therapy 2012 – 2018
Awarded: 1st October, 2019
Senior Research Scientist, Bugworks Research India Pvt. Ltd., Bengaluru, India
5 Dr. Vijaya Prabhu Sitrarasu
Dr. Vijaya Prabhu Sitrarasu
Computational investigation of allosteric modulators for Group I metabotropic glutamate receptors against neurodegenerative diseases 2014 – 2019
Awarded: 22nd January, 2023
Assistant Professor, PG & Research Department of Biotechnology
6 Dr. Umesh Panwar
Dr. Umesh Panwar
Mechanistic insights of HIV-1 Integrase – Human LEDGF/p75 interaction and designing of therapeutics against viral infection 2015 – 2022
Awarded: 22nd January, 2023
Post Doctoral Fellow, Department of Chemical Engineering, Konkuk University, Seoul, South Korea
7 Dr. Anuraj Nayarisseri
Dr. Anuraj Nayarisseri
Whole genome sequencing of biosurfactant producing bacteria using next generation sequencing 2015 – 2022
Awarded: 22nd January, 2023
Principal Scientist, Eminent Biosciences, Indore, India
8 Dr. M. Aarthy
Dr. M. Aarthy
Theoretical studies to identify potential leads targeting the Oncoproteins of Human Papilloma virus 2015 – 2022
Awarded: 22nd January, 2023
Research Associate III, ICMR – Vector Control Research Centre Field Station, Madurai, India
9 Dr. Ishwar Chandra
Dr. Ishwar Chandra
Theoretical and structural analysis on HIV attachment and protease inhibitors 2016 – 2023
Awarded: 29th January, 2024
To be updated
10 Dr. Chirasmita Nayak
Dr. Chirasmita Nayak
Systems biology and structural bioinformatics study on Glioblastoma multiforme (GBM) 2016 – 2024
Awarded: 24th June, 2025
To be updated
11 Dr. Mohd. Aqueel Khan
Dr. Mohd. Aqueel Khan
Theoretical and experimental studies on HIV proteins to develop the novel therapeutic agents since 2018
Awarded: To be updated
To be updated


Lab Alumni (Post Doctoral Fellows)


S. No. Photo Post Doctoral Fellow Project Title Duration Funding Agency Status / Current Affiliation
1 Dr. S. Usha
Dr. S. Usha
Mechanistic and structural studies on Epidermal Growth Factor Receptor (EGFR) kinase enzyme through molecular modelling approaches 2015 – 2016 D. S. Kothari Fellowship Assistant Professor, Bharathiar University
2 Dr. Krishna Kant Gupta
Dr. Krishna Kant Gupta
Centromere protein Q: An important drug target in stomach cancer 2019 – 2020 MHRD RUSA 2.0 Research Scientist, SASTRA University
3 Dr. Chandrabose Selvaraj
Dr. Chandrabose Selvaraj
Molecular identification of lead compounds that target lethal human diseases 2019 – 2022 MHRD RUSA 2.0 Professor, AMET University, Chennai
4 Dr. Venkatesh Arulalaperumal
Dr. Venkatesh Arulalaperumal
Integrated bioinformatics analysis of key genes involved in germline stem cells maintenance by RNA-Seq of next generation sequencing 2019 – 2021 MHRD RUSA 2.0 CEO, Finoseq, Madurai, Tamil Nadu, India
5 Dr. Sana Khan
Dr. Sana Khan
Identification of potent drug for life-threatening diseases 2023 DBT-BIC Completed


M.Phil. / P.G. Dissertation


M.Phil. Dissertation


S. No. Photo Student Name Dissertation Title Awarded Date University
1
SA
Shinyguruce A
Component Interaction MM/GBSA Analysis and Molecular Docking studies to find Multiple Binding targets of Hepatitis C Virus 26th April, 2010 Alagappa University
2
CP
Chella Perumal P.
Exploring the selectivity of a ligand complex with CDK2/CDK1: A molecular modeling approach 28th April, 2011 Alagappa University
3
GV
S. Gokila Vani
PPRID – Phage Protein Resource Information Database: A manually annotated phage protein database with sequence and structural information 17th July, 2013 Alagappa University
4
MI
R. S. Monisha Ilakkia
Pharmacophore Modeling, 3D QSAR and Quantum Polarized Ligand Docking of HIV-1 Integrase Inhibitors 17th July, 2013 Alagappa University
5
BP
Bharathi Priya R.
Molecular Insights on SrtA-LPXTG binding mechanism through FEP calculation and Molecular Dynamics Simulation: Study for blocking transpeptide reaction in Streptococcus mutans 17th July, 2014 Alagappa University
6
AM
Aarthy M.
Investigation on the interactions of PCAF Bromodomain with acetylated peptides as inhibitors 17th July, 2015 Alagappa University
7
AR
Avinash R.
Discovery of potent inhibitors of Dengue Envelope protein through E-Pharmacophore Screening and Drug Repurposing Approach 14th July, 2017 Alagappa University
8
MP
N. Madhana Priya
Identification of Potent Anti-Zika inhibitors for wild and mutant NS3 helicase domain through In silico approach 18th July, 2018 Alagappa University
9
PS
S. Ponnumani
Comparative studies of Dengue Virus and Human Protein: Protein-Protein Interaction and Virtual Screening Approach 31st July, 2019 Alagappa University

M.Sc. Dissertation


S. No. Photo Student Name Dissertation Title Awarded Date University
1
DK
P. L. Dinesh Kumar
Active site comparison of CDK Protein and Inhibitory activity analysis of all CDK Inhibitors against CDK4 26th April, 2010 Alagappa University
2
VR
R. Venkat Raghavan
Pharmacophore Based 3D-QSAR Model Building on Diverged Set of Cyclin Dependent Kinase-6 Inhibitors 26th April, 2010 Alagappa University
3
NG
Nithya G.
Comparative Analysis, Molecular Docking and Component Interaction Studies on HIV & HTLV Protease and Its Inhibitors 26th April, 2010 Alagappa University
4
VM
Vallikannu M. A.
Virtual Screening, Molecular Docking and MM-GBSA Studies on Indenopyrazole Series of CDK2 Inhibitors 27th April, 2010 University of Madras
5
PK
K. Poongodi
Pharmacophore based screening of norA inhibitors for homology modeled multidrug resistant efflux pump transporter in Staphylococcus aureus 27th April, 2011 Alagappa University
6
VM
M. Viji
Docking-Molecular Mechanics/Generalized Born Surface Area Screening of Oxindole Derivatives of CDK2 and CDK1 Inhibitor 27th April, 2011 Alagappa University
7
MI
R. S. Monisha Ilakkia
3D-QSAR and Molecular Docking Studies on HIV-1 Integrase Using Madurahydroxylactone derivatives 27th April, 2011 Alagappa University
8
VS
Venkatesh S.
Molecular modelling studies on Rhodanine, Pyridazinone, Pyrazolethione libraries targeting Sortase-A inhibition in Bacillus anthracis: 3D QSAR Approach 24th April, 2012 Alagappa University
9
NG
G. Nagalakshmi
Discovery and Mechanistic Insights of New Potent RAGE Inhibitors: A Molecular Modeling Approach 25th April, 2013 Alagappa University
10
ES
S. Elakkiya
Binding Mode of N-&-N, a Potent and Selective Inhibitor of the Cyclin-dependent kinase 2: Molecular Docking and Molecular Dynamics Simulations Analysis 30th April, 2014 Alagappa University
11
DS
Deepika S.
E-Pharmacophore Based Screening to Identify Dual Negative Allosteric Modulator for Group-1 mGluR Family 28th April, 2016 Alagappa University
12
KA
Kasthuri A.
Binding Mode Prediction of PCAF BRD inhibitors through Atomic Charge Calculation and Molecular Docking Approach 28th April, 2016 Alagappa University
13
PR
Ponnazhagu R.
Discovery of the Potent Inhibitors of Human Papillomavirus: A Molecular Modelling Approach 28th April, 2016 Alagappa University
14
TS
K. Thamarai Selvi
Computational Studies on Acylhydrazines, Hydrazines and Diazenes derivatives as IN inhibitors 28th April, 2016 Alagappa University
15
AF
R. Aashiha Fathima
In silico analysis for the prediction of inhibitors for Human papillomavirus 28th April, 2017 Alagappa University
16
PS
S. Ponnumani
In silico analysis of Interaction between Flaviviruses with IgG and FcγR (1T83) 28th April, 2017 Alagappa University
17
KS
S. Karthika
Identification of potent inhibitors for Zika NS3 helicase using combined virtual screening, molecular docking and molecular dynamics simulations studies 27th April, 2018 Alagappa University
18
SS
S. Sasi Sclarlin
Identification of potent inhibitors for viral protein NS3 helicase domain of Dengue virus through in silico approach 27th April, 2018 Alagappa University
19
AR
R. Abhirami
An insight into the dynamic behavior of wild and mutant NS3 helicase of ZIKV to combat drug resistance: A Drug Repurposing Approach 9th May, 2019 Alagappa University
20
KK
K. Kaviya
Identification of anti-HIV inhibitor to impede the interaction between Integrase & LEDGF/p75: An in silico approach 9th May, 2019 Alagappa University
21
KP
P. Kalishvaran
Identification of potent inhibitor targeting EBNA1 as a therapeutic intervention against EBV associated cancer: An in silico approach April, 2019 Bishop Heber College
(Bharathidasan University)
22
AP
M. Arun Pravin
Molecular Level Protein-Protein Interaction Studies between Dengue Virus and Human, Focusing the Inhibitors Blocking NS1 Binding with RPL1 29th June, 2020 Alagappa University
23
BR
R. Banu
Blocking the interaction of Virus-host interaction and interpretation on the conformational analysis of different cleavage site of CHIKV 29th June, 2020 Alagappa University
24
KN
KT. Nachammai
Exploring the Protein-Protein interactions of Dengue E-protein and Human MBR for finding Mosquito salivary protein based peptides and phytocompounds as Potential Inhibitors 30th April, 2021 Alagappa University
25
SR
R. Srinithi
Exploring the membrane integration of DENV capsid protein for understanding its molecular insights and encoding phytocompounds as DENV inhibitors 30th April, 2021 Alagappa University
26
AA
A. C. Aruna
Computational Investigation of Protein-Protein Interactions of TasA-TapA and TasA-CalY in biofilm formation by Bacillus cereus – from structure prediction to dynamics study 15th June, 2022 Alagappa University
27
RS
S. Ramya
Molecular Insights on Spike-ACE2 Interaction of Various Variants of SARS-CoV-2 in exploring Tinospora cordifolia Compounds as COVID-19 Inhibitors 15th June, 2022 Alagappa University
28
SR
R. Selvakumari
Identification of potent inhibitor to impede the Protein-Protein interactions of HIV-1 Tat and Human UHRF1 Ring domain to reverse the HIV-1 Latency 15th June, 2022 Alagappa University
29
AG
G. Abi
In silico identification of small molecule for disruption of HTLV-1 HBZ – Human CREB1 protein–protein interaction interface for Cancer therapy 7th May, 2024 Alagappa University
30
VK
K. Viknesh
Building an Atom-Based 3D QSAR Model and identify the targets of 5-substituted Thiazolyl Ureas and 6-substituted Imidazopyridines to eradicate HIV-1 latency 7th May, 2024 Alagappa University
31
SK
S. Surendar Kumar
Investigating VmlR-Mediated Antimicrobial Resistance in Bacillus Species: Differential Analysis of wild and mutant type using Molecular Modeling and MD Simulation for identifying potential inhibitors 28th March, 2024 Bishop Heber College
(Bharathidasan University)
32
SL
L. Santhoshini
Structural Insights into Conformational Stability of Nelumbo nucifera Phytochemicals as Potential Multitargeted Inhibitor against COVID-19 7th May, 2024 Alagappa University
33
AS
Alan Syed Muhammed S.
In silico identification of small molecules for the disruption of CHIKV nsP3 and nsP4 protein-protein interaction interface with Human HSP90β for antiviral development 1st August, 2024 University of Kerala,
Thiruvananthapuram, Kerala
34
RR
R. Roshini
In silico identification of Biomarkers for Cervical cancer March, 2025 Bishop Heber College
(Bharathidasan University)
35
RD
Ruba Devi S.
Transcriptome-Driven Machine Learning Framework for Identification of Key Genes in Dengue Severity 15th May, 2025 Alagappa University
36
NA
Nishant A.
Dual-Focus computational study on FASN Inhibition and NS5 protein Interactions in Dengue Virus Lifecycle Interruption 15th May, 2025 Alagappa University
37
PR
Pavithira R.
Harnessing Bioinformatics to Disrupt Bacillus cereus Biofilm-Induced NF-κB Signaling: A Novel Pathway to Gastric Cancer Prevention 15th May, 2025 Alagappa University
38
SS
Saranya S.
Phytocompound-Mediated Inhibition of Efflux Pumps and Biofilm Formation in Bacillus cereus: A Computational Study Using Protein-Protein Interactions 15th May, 2025 Alagappa University
39
PP
P. Parkavi
In silico structure evaluation of HTLV-1 gp46 and its association with viral entry mechanism through host-pathogen interaction analysis 15th May, 2025 Alagappa University
40
SS
Susmitha S.
Identification of compounds from Eucalyptus camaldulensis with in silico binding potential against HTLV-1 and human host proteins involved in viral pathogenesis of ATL 15th May, 2025 Alagappa University
41
DB
Dhiloshini Begam K.
Probing Environmental control of TasA Amyloid Plasticity and Inhibitor Susceptibility in Bacillus cereus Biofilms: In silico and in vitro Insights 11th May, 2026 Alagappa University
42
FJ
K. Fathima Johara
Computational Reconstruction of the HTLV-1 Tax-PTEFb Complex Coupled with MD Simulations Reveals Hidden Conformational States of CDK9 11th May, 2026 Alagappa University
43
HP
Hemalatha P. N.
Computational Analysis on the Structural and Functional Impact of HPV35 E6 Point Mutation 11th May, 2026 Alagappa University
44
HM
Hariharan M.
Structural and Dynamic Insights into Peptidomimetic Inhibition of the Dengue Virus 2 NS2B/NS3 Protease 11th May, 2026 Alagappa University
45
IM
Ilakkiya M.
Identification of nsP3 Tubular folds and sgRNA interaction in Chikungunya virus to Target the Viral Capsid assembly 11th May, 2026 Alagappa University