Priyal Vasani

Structure‐Guided In Silico Design of DprE1 Inhibitors Using Pharmacophore Modeling, Molecular Dynamics Simulations, ADME, and DFT Calculations

Decaprenylphosphoryl‐β‐D‐ribose‐2′‐epimerase (DprE1) represents a confirmed target for both covalent and noncovalent antituberculosis agents. In the present study, an integrated computational methodology that involves pharmacophore modeling, virtual screening, pharmacophore‐based design, ensemble docking, molecular d...