Glucopyranoside Derivatives as Antibacterial and Antifungal Agents: QSAR, Molecular Docking and ADMET Analyses

Methyl α-D-glucopyranoside (MDGP), a naturally occurring derivative of carbohydrates, is of interest to medicinal chemists because of its potential medical applications, especially as an antibacterial and antifungal agent. Gaussian ۰۹ and density functional theory (DFT) were utilized to produce chemical descriptors for this investigation. The prediction of activity spectra for substances (PASS) has yielded preliminary data regarding the antifungal, antibacterial, antiviral, and anticancer properties of these compounds. Compared to bacterial species, fungal species scored higher on the PASS-predicted pathogens. We used web tools and an internet database to calculate the absorption, distribution, metabolism, and excretion (ADME) and toxicity of MDGP and its derivatives to assess their safe application and forecast their clinical phases as therapeutic molecules. Molecular docking was used to identify viable therapeutic options for microbial infections by first validating the biological importance of bacterial and fungal proteins. Molecular docking analysis demonstrated the encouraging binding affinity of C۲ for both proteins (-۶.۲ kcal/mol against ۵V۸E and -۵.۹ kcal/mol against ۷BLY). Ultimately, based on their structural side chain in the D-glucopyranoside sequence, these particular derivatives are found to have greater antibacterial potential than antifungal potential.

کلیدواژه ها:

Methyl α-D-glucopyranoside ، Chemical reactivity descriptor ، Pass prediction ، DFT calculation ، ADME ، Toxicity ، Molecular docking