Shankar Thapa

Pharmacophore-based virtual screening, molecular docking, MD simulation, MM-GBSA energy calculation and DFT analysis for the in silico discovery of a SaFtsZ inhibitor

An integrated computational strategy involving pharmacophore mapping, molecular docking, molecular dynamics simulations, and density functional theory (DFT) analysis was employed to identify potential SaFtsZ inhibitors, highlighting compound 15 as a computationally predicted scaffold for the development of SaFtsZ-targeted antibacterial agents.