Galactopyranoside Derivatives as Potential Antibacterial Therapeutic Drugs for Pharmaceutical Uses

Carbohydrate derivatives are an important part of biochemical and medical studies, so it is important to understand their chemistry and biochemistry. Carbohydrates, the most available organic biomolecules, remain an attractive research subject for scientists due to their vital role in biological systems. Previously, a group of methyl-D-galactopyranoside (MGP, 1) derivatives were synthesized, and their structures were characterized. In vitro biological tests against five bacteria and two fungi, as well as the prediction of activity spectra for substances (PASS), revealed that the antifungal and antibacterial activities were greater than their antiviral activities. On the basis of their antibacterial properties, minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) experiments were conducted on derivatives 3 and 9 to determine their MIC and MBC. The mycelial growth of fungi was inhibited by >780% by most of these compounds. The chemical descriptors and thermodynamic properties were calculated using density functional theory (DFT). Additionally, molecular docking was conducted against antibacterial drug targets, specifically PDB: 4QDI, 5A5E, 7D27, 1ZJI, 3K8E, and 2MRW, as well as antifungal drug targets, namely, PDB: 1EA1 and 1AI9. The objective was to identify potential drug candidates for microbial pathogens. Stable conformation and binding patterns were observed in a fascinating environment using a molecular dynamics simulation with a duration of 100 ns. All of the established -MGP derivatives exhibited potential in silico pharmacokinetic analyses due to their enhanced kinetic characteristics and reduced aquatic and nonaquatic toxicities. The newly synthesized MGP derivatives were shown to be promising antibacterial/antifungal candidates based on the results of biological, structure-activity relationship (SAR) [lauroyl-(CH3(CH2)10CO- group was found to have potential] and in silico computational analyses and can serve as therapeutic drug targets for pharmaceutical uses.