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CC BY 4.0 · Pharmaceutical Fronts 2025; 07(04): e337-e347
DOI: 10.1055/a-2731-9183
Original Article

Virtual Screening of Anti-HIV Leads from Mayana (Coleus scutellarioides Benth.) Phytoconstituents

Authors

  • Von Jay Maico G. Gabucan

    1   College of Pharmacy and Chemistry, University of the Immaculate Conception, Davao City, Philippines

Funding None.
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Abstract

While some Coleus species have demonstrated anti-HIV activity, the potential of Mayana (Coleus scutellarioides Benth.) remains largely unexplored. This study therefore aimed to investigate the anti-HIV potential of phytoconstituents from Mayana using in silico methods. Phytochemicals from Mayana were identified using gas chromatography–mass spectrometry and their binding affinity against HIV-1 integrase (IN), protease (PR), and reverse transcriptase (RT) were evaluated through molecular docking simulations. In this work, a total of 32 individual compounds were identified. Stigmasterol was found to have the highest binding affinity to HIV IN (−8.571 kcal/mol) and HIV PR (−10.250 kcal/mol), whereas caryophyllene showed the highest affinity to HIV RT (−9.625 kcal/mol). These compounds also demonstrated multitarget interactions, suggesting potential inhibitory effects. However, compared with synthetic drugs such as amprenavir (−9.421 kcal/mol for PR), raltegravir (−9.825 kcal/mol for IN), and nevirapine (−9.748 kcal/mol for RT), the phytoconstituents had lower binding affinities. Pharmacokinetic predictions revealed that the top-ranked phytochemicals conform to Lipinski's Rule of Five, indicating favorable drug-like properties. Overall, Mayana contains bioactive phytoconstituents with promising affinity for key HIV-1 enzymes, supporting the potential of Mayana as a source of novel anti-HIV leads. However, further in vitro and in vivo studies are needed to confirm the efficacy, safety, and pharmacokinetic profile.

Keywords

Mayana - HIV - molecular docking - phytochemicals - antiviral potential

Supporting Information

The original docking result for HIV integrase (IN), protease (PR), and reverse transcriptase (RT) ([Supplementary Tables S1]–[S3], available in the online version) can be found in the “Supporting Information” section of this article's webpage.


Supplementary Material



Publication History

Received: 21 March 2025

Accepted: 24 October 2025

Article published online:
25 November 2025

© 2025. The Author(s). This is an open access article published by Thieme under the terms of the Creative Commons Attribution License, permitting unrestricted use, distribution, and reproduction so long as the original work is properly cited. (https://creativecommons.org/licenses/by/4.0/)

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