Dft study, pom analyses and molecular docking of novel oxazaphosphinanes: Identification of antifungal pharmacophore site

Abstract

A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N-pharmacophore. A molecular docking study was performed in order to evaluate synthesized compounds, their possible antifungal properties, and their interactions in the binding site. Molecular docking studies revealed that the compounds 1a-1f have the potential to become lead molecules in the drug discovery process. The six compounds 1a–1f analyzed here were previously synthesized by our group.