Biography
I apply virtual screening, molecular docking and molecular dynamics simulations (including enhanced sampling simulations) to investigate protein-ligand interactions. I have contributed to a phytochemical database development (BIMP) and supported various collaborators in CADD and protein aggregation studies. Our newly developed high-throughput virtual screening tool for protein-ligand complexes improves the predictive R² value from 0.52 to 0.72, outperforming the previous lab model.
Research Interests
Education
M.Tech.Indian Institute of Technology, Delhi
M.Sc.Aligarh Muslim University, Aligarh
B.Sc.Aligarh Muslim University, Aligarh
Selected Publications
In-silico evaluation of Hedychium spicatum phytochemicals as potential COX-2 inhibitors: Molecular docking, dynamics simulation, and ADMET analysis.
In Silico Pharmacology, Springer Nature
View Paper
BIMP: Unveiling the phytochemical richness of Indian medicinal plants as potential therapeutic agents.
GTHTM-II, Springer Nature
View Paper
Isoform-specific functions of NUPR1 dictate metabolic and transcriptional divergence in colorectal cancer.
Scientific Reports, Springer Nature*
Sanjeevini 3.0: An enhanced comprehensive automated web server for Computer-Aided Drug Design.
Medinformatics, Bon View Publishing*
SEARCH-ML: A Stacked Ensemble QSAR Framework for Efficient Protein-Ligand Binding Affinity Prediction
Journal of Computational Chemistry (Manuscript Submitted)