Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust.

ABSTRACT: The exploration of potential candidates for fungicides against four fungal proteins that cause some vital plant diseases, namely Phytophthora capsici, Botrytis cinerea, Fusarium oxysporum f. sp. lycopersici, and Puccinia graminis f. sp. tritici, was conducted using in silico, molecular docking simulations, and molecular dynamic (MD) simulation for selecting the nature of binding affinity with actives sites of proteins. First of all, the DFT was employed to optimize the molecular geometry, and get the prepared optimized ligand. From the DFT data, the chemical descriptors were calculated. Next, two docking tools, such as AutoDock by PyRx and Molecular Docking by Glide from the Schrödinger suite, were used to convey the docking score, and ligand protein interactions against four main protease

SUBMITTER: Naimuzzaman M 

PROVIDER: S-EPMC11785347 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature