MOLECULAR DOCKING STUDY OF SULPHONYL HYDRAZIDE AS AN INHIBITOR OF VIRAL PROTEIN (VP40) OF MARBURG VIRUS

Abstract

Conventional pharmacotherapy is employed to counteract the effects of Marburg virus (VP40) and their associated pathologie for example Ibuprofen, naproxen, aspirin, ketorolac, celeocoxib, rofecoxib, etoricoxib, lumiracoxib etc. but these drugs are not more efficient because of some side effects like cardiovascular, gastrointestinal, insomnia, and diarrhea. Owing to these side effects we have selected some of synthetic supramolecular compounds containing sulphones and hydrazide, SM (1-5). All selected SM (1-5) compound were optimized by using Avogadro, gaussian09 software, using B3LYP theory and 6-31g basis sets through density functional theory. The title target enzymes were obtained from protein data bank, the optimized supra-molecular compounds were theoretically docked in an active pocket of target enzymes Marburg virus (VP40) by using MGL tools, Auto Dock vina. For each compound ten conformers were generated in which top ranked conformations with lowest binding energy of each compound was selected for further analysis. The inhibitors-protein interaction was visualized after docking in Pymol, BIOVIA discovery studio and ligplot which help in visualization of ligand-receptor hydrogen bonding, π…π interaction, aromatic interactions and hydrophobic interactions. The tested compounds show better inhibitory activity against Marburg virus (VP40). Their strong binding energies suggest that these inhibitor compounds have the ability to effectively modulate the activity of Marburg virus (VP40) enzymes, making them valuable candidates for the development of novel therapies addressing inflammation, pain, and other related conditions. Further exploration and evaluation of these compounds may lead to the discovery of potent Marburg virus (VP40) inhibitors with enhanced efficacy and fewer side effects.