VOLUME 18 (Supplement)

Simulation analysis reveals catechin from crude Mentha cordifolia has potential antiretroviral properties against HIV and suggests possible protease inhibition through flap and active site interactions

Human Immunodeficiency Virus (HIV) still remains a significant global health concern. The reliance of developing regions on international aid and the long-term side effects associated with antiretroviral therapy (ART), pose substantial challenges in combating HIV. We investigated the antiretroviral potential of Mentha cordifolia, a plant with a long history of folkloric use in Southeast Asia, especially in the Philippines. Our in vitro experiments demonstrated that Mentha cordifolia extracts significantly inhibited HIV-1 virus production, as evidenced by reduced p24 antigen levels without inducing cytotoxicity. Further, our simulation analysis showed that catechin may be the potential bioactive compound in the plant extract that is responsible for the observed bioactivity. In silico predictions indicated that catechin possesses favorable drug-like properties, including good oral bioavailability. In addition, our molecular docking simulations revealed that catechin binds to HIV-1 protease, particularly at its flap and active site regions. These interactions are predicted to inhibit the cleavage of viral polyproteins, thus preventing viral maturation. These findings highlight the potential of Mentha cordifolia as a natural source of antiretroviral compounds against HIV. Further experimental validation, such as bioassay-guided fractionation, is necessary to isolate and characterize the bioactive compound and to fully elucidate its mechanism of action. While future experimental studies are warranted to confirm the inhibitory activity of catechin against viral protease function and virus production, the findings of these simulation analyses will be helpful in designing a more targeted bioassay purification approach. These efforts may lead to the development of novel, natural-product-based anti-HIV therapies.