Title: Herbal bioactive compounds as promising inhibitors of p37 in monkeypox virus: a computational approach

Authors: Linh Thuy Hoang; Tuan Duc Nguyen; Hieu Trung Nguyen; Huong Thi Thu Phung; Dao Thanh Tran

Addresses: College of Pharmacy, California Northstate University, 9700 West Taron Dr., Elk Grove, CA 95757, USA ' Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam ' Microbiology and Immunology Department, Pasteur Institute in Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam ' NTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, 700000, Vietnam ' Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 41 Dinh Tien Hoang Street, District 1, Ho Chi Minh City, 700000, Vietnam

Abstract: Monkeypox is a highly contagious disease caused by the monkeypox virus (MPXV) that has recently been deemed a Public Health Emergency of International Concern by the World Health Organization. Tecovirimat is a drug approved by the European Medicines Agency for treating monkeypox that targets the poxvirus p37 enzyme required for virus replication. However, the structure and function of MPXV p37 are unclear. We predicted the MPXV p37 structure using prediction software, with the best results coming from AlphaFold. The binding affinity of p37 with tecovirimat and 10 broad-spectrum bioactive molecules and potential antimicrobial agents from natural herbs was estimated via molecular docking simulations. Curry and olive compounds showed the best binding affinities with p37. Like tecovirimat, curry substances interacted with MPXV p37 mainly through hydrophobic interaction. The results reveal that curry leaves and olives could be promising inhibitors of MPXV p37, potentially serving as a natural drug to treat monkeypox.

Keywords: monkeypox; MPXV; p37; tecovirimat; herbal substance; virtual screening; AlphaFold; molecular docking.

DOI: 10.1504/IJCBDD.2024.139488

International Journal of Computational Biology and Drug Design, 2024 Vol.16 No.1, pp.56 - 70

Received: 28 Apr 2023
Accepted: 16 Apr 2024
Published online: 02 Jul 2024 *

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