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


  • Thai Ke Quan \(^1\) Faculty of Natural Science Education, Saigon University, 273 An Duong Vuong, Ward 3, District 5, Ho Chi Minh City, Vietnam
  • Huynh Phuoc \(^2\) VNU HCMC University of Science, 227 Nguyen Van Cu, Ward 4 District 5, Ho Chi Minh city, Vietnam
  • 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



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


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.


Download data is not yet available.




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.