Delta_۹_tetrahydrocannabinol and Curcumin as Two Herbal Ligands for inhibit HIV_۱ Protease_, Integrase_ and Reverse_Transcriptase with Molecular Docking Studies

HIV_۱ is a human immunodeficiency virus, which has three enzymes, Integrase (IN), Protease (PR) and Reverse_transcriptase (RT). Inhibitor pattern of two herbal ligands include Curcumin (CRC) and Delta_۹_tetrahydrocannabinol (THC) with HIV_۱ enzymes were investigated by using molecular docking. These ligands are chosen base on the Lipinski’s rules as an herbal inhibitor of HIV_۱ virus. We found that CRC and THC ligands have similar orientation in active sites of IN, PR, and RT enzymes. The highest binding energy between PR, IN and RT with CRC and THC ligands are –۸.۸ and –۸.۷ Kcal/mol, respectively that reported for PR enzyme. Residues Asp۲۵, Asp۲۹, Asp۳۰ placed in very important catalytic region in both chains of protease enzyme including the central domain which have H_bond with curcumin and THC. Moreover, residue Ile۵۰ is the most flexible region of protease enzyme which plays a significant role in catalytic activity that has interaction with CRC and THC.

کلیدواژه ها:

curcumin ، delta_۹_tetrahydrocannabinol ، docking ، integrase ، protease ، reverse_transcriptase