Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis

Abstract

Our study identified seven unique heterocyclic compounds: 2-(m Tolylthio) Chalcone, chitosan oligosaccharide, and 2-hydroxy chalcone. Six-chloropyridine, 4-naphthoquinone, Thiobenzimidazole, 2-thiobenzoxazole, 6-carboxylic acid ethyl ester, and Anthrimide are probable choices that may be found in a chemical database. Posaconazole and Isuvuconazole are reference compounds found in a literature study. The isuvuconazole-bound complex of Acanthamoeba castellanii CYP51 of PDBID 6UX0 is the focus of our investigation. Docking simulations were carried out to evaluate these drugs' binding affinity to the Acanthamoeba castellanii CYP51 complex, using Isuvuconazole as the reference compound. Vina Wizard and PyRX software were used to carry out the docking simulations. Anthrimide, the ligand, demonstrated a binding energy of -10.3 kcal/mol in our data, indicating great promise for treating antifungal diseases in the future. Auto dock further validated this value to be -10.2. Further in vivo testing will confirm the findings of this study. Keywords: Docking, Amoebic, Encephalitis, Heterocyclic, Antifungal, PyRX