Active site binding interactions of β-carboline derivative for HIV reverse transcriptase, protease and integrase

Recently Anti-HIV activity of β-carboline derivatives is reported. The highly active compound1-Formyl-beta-carboline-3-carboxylic acid methyl ester which has anti-HIV activity (IC50 = 2.9 μM) wasdocked into the active sites of HIV reverse transcriptase (RT), integrase (IN) and protease (PR). Thecompound was showing good binding energy score and binding interactions with RT as compared to PRand IN after comparison of docking results. The compound showed two H bonding interactions withLys103 residue and good binding free energy score -8.63 Kcal/mol at temperature 298.15 K for HIV RTprotein.