Optimized Geometry, NBO, MEP, Docking Analysis and Antimicrobial Activity of (2R,3R)-Butanediol Bis(methanesulfonate)

Abstract

In this work, quantum chemical computations using density functional theory (DFT) with the wB97XD basis functional were used to characterize (2R,3R)-butanediol bis(methanesulfonate) (BBM). Natural bond orbital analysis was used to examine the electronic chemical stability of the BBM induced by hyperconjugative interactions and charge delocalization. The compound is chemically active and the atomic sites prone to electrophilic/nucleophilic attack were recognized form molecular electrostatic potential (MEP) surface. Molecular docking studies were on four (Candida albicans, Aspergillus niger, Bacillus cereus and Pseudomonas aeruginosa) organisms PDB antibacterial proteins and higher binding energy and lower inhibition constants of the docked complex were endorsed the inhibition activity of BBM against the 5DXF, 1UKC, 4NQ6 and 4LJH targets. In vitro analysis had also performed with two antimicrobial pathogens viz. Candida sp. and E. coli.