Glucopyranoside Derivatives as Antibacterial and Antifungal Agents: QSAR, Molecular Docking and ADMET Analyses
نویسندگان
1 Department of Natural Science, Port City International University, South Khulshi, Chattogram, Bangladesh
2 Lab of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, Bangladesh
3 Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Premnagar, Dehradun, Uttarakhand, India
4 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, West Sumatra, Indonesia
5 Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
6 Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Premnagar, Dehradun, Uttarakhand, India
7 Lab of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, Bangladesh
8 College of Pharmacy, Graphic Era Hill University, Bhimtal Campus, Dehradun, India
9 School of Pharmaceutics, Shri Guru Ram Rai University, Dehradun, Uttarakhand, India
10 Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Premnagar, Dehradun, Uttarakhand, India
11 College of Pharmacy, Shivalik Campus, Dehradun, Uttarakhand, India
doi
10.48309/ajca.2024.462869.1555چکیده
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 09 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 C2 for both proteins (-6.2 kcal/mol against 5V8E and -5.9 kcal/mol against 7BLY). 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.
