In silico evaluation of hypericin and pseudohypericin as candidates for monkeypox treatment

Thai Ke Quan, Huynh Phuoc, Hoang Ba Thanh Hai, Nguyen Ba Hai
Author affiliations

Authors

  • Thai Ke Quan \(^1\) Faculty of Natural Science Education, Saigon University, 273 An Duong Vuong, Ward 3, District 5, Ho Chi Minh City, Vietnam https://orcid.org/0000-0002-2264-2579
  • Huynh Phuoc \(^2\) VNU HCMC University of Science, 227 Nguyen Van Cu, Ward 4 District 5, Ho Chi Minh city, Vietnam https://orcid.org/0000-0003-3066-4580
  • Hoang Ba Thanh Hai \(^3\) Faculty of Agricultural Applied Biology, College of Food Industry, 101b Le Huu Trac, Son Tra District, Da Nang City, Vietnam
  • Nguyen Ba Hai \(^4\) Faculty of Pharmacy, Binh Duong Medical College, 529 Le Hong Phong, Phu Hoa Ward, Thu Dau Mot City, Binh Duong Province, Vietnam

DOI:

https://doi.org/10.15625/vjbt-20641

Keywords:

Monkeypox virus, Hypericum, Hypericum sampsonii, hypericin, pseudohypericin, thymidylate kinase

Abstract

Monkeypox (Mpox) is a viral zoonotic and human-to-human disease with no specific drug or treatment protocol targeting the monkeypox virus (MPXV). In the MPXV life cycle, viral kinase phosphorylation plays a crucial role in early morphogenesis in the cytoplasm, making inhibition of MPXV kinase a potential therapeutic approach for controlling Mpox. Hypericum sampsonii contains several bioactive compounds, such as hypericin and pseudohypericin, which are known for their antiviral properties. In this study, a computational investigation of the physicochemical properties of hypericin and pseudohypericin revealed drug-like characteristics. Pharmacokinetic predictions indicated that hypericin and pseudohypericin are non-toxic to the central nervous system, hepatic system, and cardiac system. Molecular docking results indicated a strong binding affinity of hypericin/pseudohypericin with MPXV thymidylate kinase. As a result, these compounds are being considered as potential Mpox control candidates.

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Published

30-03-2024

How to Cite

Quan, T. K., Phuoc, H., Hai, H. B. T., & Hai, N. B. (2024). <i>In silico</i> evaluation of hypericin and pseudohypericin as candidates for monkeypox treatment. Vietnam Journal of Biotechnology, 22(1), 79–89. https://doi.org/10.15625/vjbt-20641

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Articles