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

View ORCID ProfileSameer Quazi, Tanya Golani, Nashat Akhta, Christina Elsa Thomas, Zeshan Haider
doi: https://doi.org/10.1101/2021.01.26.427942
Sameer Quazi
1GenLab BioSolutions Private Limited, Bangalore, Karnataka, India
4Department of Genetics, Indian Academy Degree College, Bangalore, Karnataka, India
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  • For correspondence: colonel.quazi@gmail.com
Tanya Golani
1GenLab BioSolutions Private Limited, Bangalore, Karnataka, India
2Department of Medical Genetics, University of Glasgow, Glasgow, Scotland, United Kingdom
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Nashat Akhta
1GenLab BioSolutions Private Limited, Bangalore, Karnataka, India
3Department of Biochemistry, University of Hyderabad, Hyderabad, Telangana, India
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Christina Elsa Thomas
1GenLab BioSolutions Private Limited, Bangalore, Karnataka, India
4Department of Genetics, Indian Academy Degree College, Bangalore, Karnataka, India
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Zeshan Haider
5Centre for Agricultural Biochemistry and Biotechnology (CABB), University of Agriculture Faisalabad (UAF), Faisalabad, Pakistan
6State Key Laboratory of Grassland Agro-Ecosystems, College of Pastoral Agriculture Science and Technology, Lanzhou University, Lanzhou, China
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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.

Competing Interest Statement

The authors have declared no competing interest.

Copyright 
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC 4.0 International license.
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Posted January 27, 2021.
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In-silico Structural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP40) of Marburg Virus: A Causative Agent of MAVD
Sameer Quazi, Tanya Golani, Nashat Akhta, Christina Elsa Thomas, Zeshan Haider
bioRxiv 2021.01.26.427942; doi: https://doi.org/10.1101/2021.01.26.427942
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In-silico Structural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP40) of Marburg Virus: A Causative Agent of MAVD
Sameer Quazi, Tanya Golani, Nashat Akhta, Christina Elsa Thomas, Zeshan Haider
bioRxiv 2021.01.26.427942; doi: https://doi.org/10.1101/2021.01.26.427942

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