Thermochemical, Molecular Docking and ADMET Studies of Some Methyl α-D-Glucopyranoside Derivatives

In this study, methyl α-D-glucopyranoside and its modified derivatives were optimized by employing density functional theory (DFT) with B3LYP/3-21G level to explore their structural thermodynamic properties. Electronic energies, enthalpies, Gibbs free dipole moments, Highest occupied molecular orbital (HOMO)-lowest unoccupied (LUMO) gaps, the of states (DOS) electrostatic potential (MEP) these compounds found optimal in subsequent analysis. Molecular docking has been performed against inhibitors Bacillus subtilis Obg protein (PDB: 1LNZ) search binding affinity mode(s) six that have significant antibacterial antifungal activities. It was selected glucopyranoside strong interactions mainly Arg236 Arg238 residues protein, molecules surrounded other active site like Lys156, Pro91, Glu333. An absorption, distribution, metabolism, excretion, toxicity (ADMET) calculation reveals are less toxic improved pharmacokinetic features over parent drug. This computational investigation showed might be used as promising activities for future studies. The Chittagong Univ. J. Sci. 42(1): 58-83, 2020