Groupleader
Main research areas
- Multi-target drug design using cheminformatics approaches
- Biomolecular simulation in structure-based drug discovery
We are involved in:
- the design and analysis of novel biologically active compounds that can be used as drugs or chemical probes,
- molecular modeling-based studies of natural compounds especially secondary metabolites obtained from medicinal plants to screen against protein targets such as BACE-1 and Metallothionein-III in the area of Alzheimer’s Disease,
- the homology modeling and docking of low molecular weight organic compounds against the Spike and Envelope protein targets to study anti-viral effects for SARS-CoV-2.
Main practical research results
- The effect of Benzothiazolone-2 on the expression of Metallothionein-3 in modulating Alzheimer's disease
- Mapping the binding site of squalene synthase inhibitors on dehydrosqualene synthase of Staphylococcus aureus
- Tricyclic sesquiterpenes from vetiveria zizanoides (L.) Nash as antimycobacterial agents
- Phytol derivatives as drug resistance reversal agents
- Synergistic interaction between gallic acid based indanone derivative with tetracycline by inhibiting efflux pump in multidrug resistant E. coli
- In-silico screening and molecular dynamics of phytochemicals from Indian cuisine against SARS-CoV-2 MPro
