Open AccessIn-Silico Analysis of the Interaction of Quinalphos and 2-Hydroxyquinoxaline with Organophosphate Hydrolase and Oxygenases
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac121.608617
Subject(s) - in silico , docking (animal) , organophosphate , chemistry , hydrolase , dioxygenase , oxygenase , biochemistry , enzyme , stereochemistry , xenobiotic , binding site , biology , pesticide , ecology , gene , medicine , nursing
The present ecological niche is polluted with xenobiotics, which are harder to eliminate from the environment. This current study aims to understand the nature of bacteria which can digest and assimilate these toxic chemicals through computational analysis with bacterial enzyme system; the overall docking predicted the comparative binding efficiency of Quinalphos and 2-Hydroxyquinoxline with Organophosphate hydrolase and Oxygenases (mono-and di-). The dioxygenase shows predominant fitting with 2HQ based on comparative global energies around -7.1 kcal/mol through GLU-267, HIS-214, TYR-257 SER-251 amino acid through hydrogen bonding of active site. The obtained results showed the binding affinity of the selected ligands enhances the metabolism in the physiological state.