Bioinformatics study of selective inhibitor from Garcinia mangostana L. tackle HIV‑1 infection

HIV has a host cell, T‑cell lymphocytes with CD4+ receptors. HIV drugs have the inhibitory activity on HIV‑1 protease by producing chemical bonding interactions such as hydrogen and hydrophobic. However, some cases show long-term side effects that may be harmful from the use of synthetic antiretrovirals. This requires new innovations to make drugs based on natural resources or alternative medicine for handling these cases. Natural-based drugs are claimed to reduce the side effects produced. Garcinia mangostana L. or queen of fruit is widely found in Southeast Asia. Many parts of this plant, such as fruits, are used for traditional medicine. Research with in vitro and in vivo approaches reveals that mangostin compounds from Garcinia mangostana L. can be an antiviral candidate. Garcinia mangostana L. has the main chemical compounds of garciniaxanthone, garcinone A, and mangostin. This study uses garciniaxanthone, garcinone A, and mangostin compounds to reveal the molecular mechanism of the antiviral activity in Garcinia mangostana L. through inhibition of HIV‑1 protease with a bioinformatics approach. In silico methods used in this study are druglikeness, molecular docking, interactions, visualization, and dynamic simulation. Garciniaxanthon B, garcinone B, and beta-mangostin from Garcinia mangostana L. have potential as antiretroviral agents for the treatment of HIV‑1 infection. The three compounds are predicted to inhibit the protease activity in HIV‑1 with a more negative binding affinity score, form ligand-protein molecular complexes with van der Waals, hydrogen, pi/alkyl/anion/ sigma bonds, form stable bonds and drug-like molecules.