- “Affimer” synthetic protein scaffolds block oxidized LDL binding to the LOX-1 scavenger receptor and inhibit ERK1/2 activation.
- In-silico prediction, characterization, molecular docking and dynamic simulation studies for screening potential fungicides against leaf rust of Triticum aestivum.
- Virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential inhibitors for cancer chemotherapy.
- Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening.
- Homology modelling and molecular simulation approach to prediction of B-cell and T-cell epitopes in an OMP25 peptide vaccine against Brucella abortus.
- An in-silico approach to identify novel antimicrobial peptides against multi-drug resistant Stenotrophomonas maltophilia.
- Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation.
- In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells.
- Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia.
- Virtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase.
- Structural and functional analysis of Chitinase-IV of Brassica juncea: molecular modeling and dynamic simulation study.
- Ligand-based pharmacophore modeling of TNF-α to design novel inhibitors using virtual screening and molecular dynamics.
- Identification of Therapeutic drug Target of Stenotrophomonas maltophilia through subtractive genomic approach and in-silico screening based on 2D similarity filtration andin-silico Screening Based on 2D similarity Filtration and Molecular Dynamic Simulation.
- In-silico virtual screening for identification of potent inhibitor for L2-β-lactamase from Stenotrophomonas maltophilia through molecular docking, molecular docking, molecular dynamics analysis study.
- In-silico screening for identification of potential inhibitors against SARS-CoV-2 transmembrane serine protease 2 (TMPRSS2).
- Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PLPRO and 3CLPRO proteases.
- In-silico profiling and structural insights into the impact of nSNPs in the P. falciparum acetyl-CoA transporter gene to understand the mechanism of drug resistance in malaria.
- Molecular docking analysis of α-Topoisomerase II with δ-Carboline derivatives as potential anticancer agents
- A novel identification approach for discovery of 5-HydroxyTriptamine 2A antagonists: combination of 2D/3D similarity screening, molecular docking and molecular dynamics.
- A consensus-guided approach yields a heat-stable alkane-producing enzyme and identifies residues promoting thermostability.
- Curcumin inhibits growth potential by G1 cell cycle arrest and induces apoptosis in p53-mutated COLO 320DM human colon adenocarcinoma cells.
