Biology subjects

Quazi, S.

Publications and source records attributed to Quazi, S..

4 recordsLinked to original sources

bioRxiv2021

In-silico pharmacophore and Molecular Docking based drug discovery against Marburg Virus Viral Protein VP35; A potent of MAVD.

Marburg virus is a member of filoviridae and spreads severe Marburg hemorrhagic illness in humans and animals. Nowadays, there is no vaccine available that can completely stop the replication of Marburg replication. Therefore, this study is designed to repurpose the effective therapeutic antiviral drug by using a computational approach against exploring the mechanism of Marburg virus Viral protein 35. We have retrieved about 40570 drug-like small compounds from the ZINC database using the "ZINC Pharmer" online tool. Molecular docking of the ligands from the ready-to-dock database has been carried out using MOE. The five drugs have been identified to bind with VP35 possibly. A study was also performed to evaluate the drug-like characteristics of the substances for absorption, distribution, metabolism, and excretion (ADME). The findings clearly showed that ligands are interacting with the MARV VP35 protein. Interestingly, Lipinskis rule of five was observed by all ligands. These findings provide the foundation for reconstituting and utilizing molecules as a possible therapy for Marburg Virus Disease (MVD).

bioinformatics↗

bioRxiv2021

Discovery of potential drug-like compounds against Viral protein (VP40) of Marburg Virus using pharmacophoric based virtual screening from ZINC database.

Marburg virus (MARV) has been confirmed to cause extreme hemorrhagic fever (HFM) in human and animals. The effective and suitable vaccine to treat the MARV virus is not commercialized in public and demands rigorously tested on several scales. This research used a CADD (Computer-Aided Drug Design) computational based technology to find novel drug-like compounds that could inhibit the replicating of the VP40. The pharmacophoric features bases screening was done using an online computational based software, "ZINC Pharmer". We retrieved about 32456 compounds mainly focused on the properties of pharmacophores from the ZINC database. Lipinskis rule was also used to predict these drug-like compounds. as well as molecular coupling-dependent screening and selection of VP40 screening ligand complexes based on S-rank (lower than reference) and value of root, mean square (RMSD) (bottom) to examine for reference) using the Molecular Working Environment (MOE) machine. As a result, 100 compounds were found to have a close interaction with MARV VP40, followed by the Binding energy (BE) analysis of these 100 compounds. Only 50 were the strongest binding energy than favipiravir [reference inhibitor] after using the MOE-LigX algorithm to compare their binding energy. After that, ADMET analysis predicted only five compounds (ZINC95457352, ZINC38752258, ZINC38752253, ZINC39272175, and ZINC38752377) passed the ADMET parameters and have the strongest inhibitory effect against the MARVs VP40. It has been suggested that these "drug-like" candidates have an increased ability to inhibit MARV replication, leading to treatment of MARVD.

bioinformatics↗

bioRxiv2021

In-silico Structural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP35) of Marburg Virus: A potent Agent of MAVD

The Marburg virus (MARV) is a highly etiological agent of hemorrhagic fever in humans. MARV has spread across the world, including America, Australia, Europe, and different Asia countries. However, there is no approved vaccine to combat MARV, combined with a high mortality rate, which makes antiviral drugs against MARV urgent. The viral protein (VP35) is a core protein of MARV that involves multiple functions of the infection cycle. This research used an in-silico drug design technique to discover the new drug-like small molecules that inhibit VP35 replication. First, several combinations of [~] 4260 showed that structure-based similarity above 90% was retrieved from an online "PubChem" database. Molecular docking was performed using AutoDock 4.2, and ligands were selected based on docking / S score lower than reference CID_5477931 and RMSD value between 1-2. Finally, about 50 compounds showed greater bonding producing hydrogen, Van der Waals, and polar interactions with VP35. After evaluating their binding energy strength and ADMET analysis, only CID_ 3007938 and CID_11427396 were finalized, which showed the most vital binding energy and a strong inhibitory effect with MARVs VP35. The higher binding energy, suitable ADMET, and drug similarity parameters suggest that these "CID_ 3007938 and CID_11427396" candidates have incredible latency to inhibit MARV replication; hence, these strengths led to the treatment of MAVD.

bioinformatics↗

bioRxiv2021

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

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 viruss 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. Lipinskis 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.

bioinformatics↗