ISSN: 0973-7510

E-ISSN: 2581-690X

Research Article | Open Access

Varruchi Sharma1, Anil Panwar2, Vivek Kumar Garg3,
Hardeep Singh Tuli4, Sonal Datta4, Anil K Sharma4 , Abhijit Dey5, Deepak Chandran6 and Kuldeep Dhama7

1Department of Biotechnology & Bioinformatics, Sri Guru Gobind Singh College Sector-26, Chandigarh (UT) India.
2Department of Molecular Biology, Biotechnology & Bioinformatics, College of Basic Sciences & Humanities, CCS Haryana Agricultural University, Hisar, India.
3Department of Medical Lab Technology, University institute of Applied health sciences, Chandigarh University, Chandigarh, India.
4Department of Biotechnology, Maharishi Markandeshar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana-Ambala, Haryana, India.
5Department of Life Sciences, Presidency University, 86/1 College Street, Kolkata, West Bengal, India.
6Department of Veterinary Sciences and Animal Husbandry, Amrita School of Agricultural Sciences, Amrita Vishwa Vidyapeetham University, Coimbatore, Tamil Nadu, India.
7Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Uttar Pradesh, India.
Article Number: 8343 | © The Author(s). 2022
J Pure Appl Microbiol. 2022;16(suppl 1):3168-3178.
Received: 16 December 2022 | Accepted: 28 December 2022 | Published online: 30 December 2022
Issue online: 30 December 2022

Monkeypox is a zoonotic viral infection caused by monkeypox virus which belongs to the Poxviridae family of genus Orthopoxvirus. Usually, the virus transmission happens when the individual comes in contact with the infected person through body fluids, animal lesions, respiratory droplets or through virus contaminated materials. Clinical presentation of the monkeypox has shown significant resemblance to that of smallpox and chickenpox, belonging to the same orthopoxvirus genus but were eradicated during 1980s globally. Monkeypox may lead to a range of medical complications including clinical symptoms like fever, rashes, headaches, back pain, myodynia and swollen lymph nodes. As far as the treatment modalities are concerned, the antiviral therapeutic agents developed for the smallpox treatment, were also permitted to be used for the monkeypox treatment. However, there is no proven treatment for human monkeypox. In the current study, we have focused on designing of a best probable ligand against the target MPXVgp158 (Monkeypox virus protein). Since Tecovirimat is an FDA approved compound known as an antipoxviral drug, the study aimed to develop a Monkeypox virus protein MPXVgp158 inhibitor which is bioavailable and biocompatible as well through drug designing using computational tools. Molecular docking (MD) analysis displayed Tecovirimat with lesser binding energy, higher non-bonded interaction capability, and more stability against MPXVgp158, with efficient binding mode of interactions. Hence, Tecovirimat was adjudged to be the potential candidate against MPXVgp158 inhibition.


Monkeypox Virus, Molecular Docking, Molecular Dynamic Simulations, Computer-Aided Drug Designing

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© The Author(s) 2022. Open Access. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License which permits unrestricted use, sharing, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.