Carbohydrates are the most abundant macromolecules among the
organic substances present in living organisms on Earth. Monosaccharide
derivatives are essential in biological chemistry because of their ability to
inhibit bacterial infections and produce physiologically active molecules.
Designing innovative antibacterial medicines with new structural scaffolds to
treat drug-resistant microorganisms is a pressing issue. This study aimed to
determine the binding affinity of previously synthesized methyl \(\alpha\)-D-glucopyranoside
(MDGP) derivatives by molecular docking and molecular dynamics, as well as
their physicochemical and pharmacokinetic features. B3LYP/3-21G was utilized to
perform density functional theory (DFT) calculations on the MDGP derivatives and
to determine the partial atomic charge and molecular electrostatic potential
(MEP). The antibacterial effects of the proposed derivatives were assessed
using AutoDock's molecular docking investigation with Bacillus subtilis HmoB
haem oxygenase. The binding affinity according to the molecular docking score
for Derivatives 8-10 (-10.11, -10.41, and -12.20 kcal/mol) against the
bacterial pathogen B. subtilis HmoB indicates that these derivatives are
potential antibacterial agents. Furthermore, a 100-ns molecular dynamics
simulation confirmed the stable conformation and binding behavior of the MDGP
derivatives in a stimulating environment. Furthermore, in an in silico ADMET
analysis, the toxicity and bioactivity characteristics of MDGP and its
derivatives were estimated to evaluate their safe uses and anticipate the need
for further study of clinical phases as therapeutic molecules utilizing
software and an online database. Our proposed novel MDGP derivatives may
demonstrate first-rate and superior pharmacological properties in medicinal
chemistry, providing valuable information for future studies on their
biological activity. This research may reveal the chemical, thermal,
biological, and pharmacokinetic properties of MDGP derivatives.
Author(s) Details
Sarkar M. A. Kawsar
Department of Chemistry, Faculty of Science, Laboratory of Carbohydrate and
Nucleoside Chemistry (LCNC), University of Chittagong, Chittagong-4331,
Bangladesh.
Md. Ahad Hossain
Department of Chemistry, Faculty of Science, Laboratory of Carbohydrate and
Nucleoside Chemistry (LCNC), University of Chittagong, Chittagong-4331,
Bangladesh.
Please see the book here:- https://doi.org/10.9734/bpi/rdcbr/v5/1284
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