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Investigation of Structural, Physicochemical, Pharmacokinetics, PASS Prediction, and Molecular Docking Analysis of Methyl 6-O-Myristoyl-α-D -Glucopyranoside Derivatives against SARS-CoV-2

Monosaccharide derivatives are of importance in the field of carbohydrate chemistry because of their effectiveness in the synthesis of biologically active products. As a consequence, the chemistry and biochemistry of carbohydrate derivatives are an essential part of biochemical and medicinal research. In this work, we have explored the speciation of acylated methyl 6-O-myristoyl-α-D-glucopyranoside derivatives (2−9) to find the pharmacodynamics, toxicity profiles, and biological activities by using ADMET studies. PASS prediction also indicated that these acylated derivatives (2−9) are more potent as anticarcinogenic agents than as antioxidant agents. Quantum mechanical study employing density functional theory with B3LYP/6-31G(d,p) for investigating the enthalpies (ΔH), Gibbs free energies (ΔG), entropies (ΔS), and molecular orbital (HOMO−LUMO gap, hardness, softness, chemical potential, and electrophilicity index), dipole moment and natural bond orbital revealed that these derivatives are thermodynamically stable. The molecular docking study revealed that ivermectin has the highest binding affinity (−8.1 kcal mol−1) and, among the tested compounds, 2 and 3 (−5.7 kcal mol−1) showed the highest binding affinity, followed by 4 and 5 (−5.5 kcal mol−1). These results of acylated derivatives (2−9) could be useful for the development of drugs.