Computational Studies and Antimicrobial Activity of 1-(benzo[d]oxazol-2-yl)-3,5-Diphenylformazan Derivatives.

Mazen M AlmehmadiAhad Amer AlsaiariMamdouh AllahyaniAbdulaziz AlsharifAbdulelah AljuaidSupriyo SahaMohammad Asif

Published in: Current computer-aided drug design (2023)

The synthesized molecules were validated using molecular docking, MD simulation, MMPBSA analysis, and DFT calculation. Among all the molecules, 4c showed maximum activity. The activity profile of the synthesized molecules against tested micro-organisms was found to be 4c>4b>4a>4e>4f>4d.

Keyphrases

molecular docking
molecular dynamics simulations
molecular dynamics
case control
gram negative
data analysis