Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents.

ABSTRACT: Botrytis Cinerea is a plant pathogen that affect a large number of plant species like tomatoes, Lettuce, Grapes, and Strawberries among others. Sulfonamides are widely used in pharmaceutical industries as anti-cancer, anti-inflammatory and anti-viral agents. To complement our previous QSAR study, a ligand-based design and ADME/T study were carried out on these sulfonamides compounds for their fungicidal activity toward "Botrytis Cinerea". With the help of AutoDock Vina version 4.0 in Pyrex software, the docking analysis was performed after optimization of the compounds at DFT/B3LYP/6-31G∗ quantum mechanical method using Spartan 14 softwar. Using the model generated in the previous QSAR work, the descriptors of the chosen model were considered in modifying the most promising compound '9' in

SUBMITTER: Isyaku Y 

PROVIDER: S-EPMC7160569 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature