Siberian Federal University

Several carbohydrate-based medications are now being used to treat a variety of human ailments all around the world. Therefore, we concentrated on computational investigations of previously synthesized methyl α-D‑mannopyranoside (MDM) derivatives. To determine the structural and thermodynamical properties of the modified derivatives, a quantum chemical research was conducted using Gaussian09 employing density functional theory (DFT). Molecular electrostatic potential (MEP) calculation has performed to calculate their possible electrophilic and nucleophilic attack. The binding energy and binding strategies of certain viral proteins from the Hepatitis C virus (2IJN, 3MWV, and 3FKQ) were investigated using molecular docking simulations, and adequate binding affinity was discovered. ADMET calculations predict the improved pharmacokinetic properties with better drug-likeness profile of all MDM derivatives. Finally, these compounds can be described as molecules with high antiviral/antimicrobial potential that have been modified in terms of their structural side chains in α-D‑mannopyranoside sequence