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

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.