In-silicoStructural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP40) of Marburg Virus: A Causative Agent of MAVD

Abstract

The Marburg virus (MARV) is reported to induce extreme hemorrhagic fever (MHF) with a high degree of infectivity and lethality in both human and non-human primates. An appropriate vaccination for this virus’s treatment is not yet usable, and thus needs intensive attempts on multiple scales. In this study, we employed the Computer-Aided Drug Design (CADD) based approach to identify the drug-like compounds inhibiting the replication of the Viral protein (VP40) of MARV. Our database search using an online database “PubChem” retrieved ∼3000 compounds structure-based similarity. Lipinski’s rule was applied to evaluate further the drug-like compounds, followed by molecular docking-based screening, and the selection of screening ligand complex with VP40 based on S-score (lower than reference Favipiravir inhibitor) and root-mean-square-deviation (RMSD) value (probably less than 2) using AutoDock 4.2. Resultantly, ∼100 compounds were identified having strong interaction with VP40 of MARV. After evaluating their binding energy using the AutoDock 4.2 software, four compounds (CID-67534452, CID-72201087, CID-123273976, CID-153708661) were identified that showed strongest binding energy with VP40 of MARV and strong inhibition effect than the Favipiravir. Robust binding energy, useful ADMET parameters and drug-likeness suggest that these candidates “CID-67534452, CID-72201087, CID-123273976, CID-153708661” have tremendous potential to stop the replication of MARV, hence might lead to the cure of MAVD.

In-silico pharmacophore and Molecular Docking based drug discovery against Marburg Virus’s Viral Protein 35; A potent of MAVD

“…In the pursuit of a MARV vaccine, many experimental trials have been conducted. Currently, no medication is being developed to control this infection (11) effectively. And as a consequence, finding a low-expense antiviral medication that suppresses MARV is crucial.…”

“…In the development of drugs, computerized techniques and virtual screening perform a substantial role. Virtual high-throughput screening (vHTS) is an essential and appropriately recognized factor of drug development (11). To block the catalytic centre, MARV VP35, a new cheminformatics protocol, i.e.…”