Abstract

HIV-1 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-9-tetrahydrocannabinol (THC) with HIV-1 enzymes were investigated by using molecular docking. These ligands are chosen base on the Lipinski’s rules as an herbal inhibitor of HIV-1 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 –8.8 and –8.7 Kcal/mol, respectively that reported for PR enzyme. Residues Asp25, Asp29, Asp30 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 Ile50 is the most flexible region of protease enzyme which plays a significant role in catalytic activity that has interaction with CRC and THC.

中文翻译：

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HIV-1蛋白酶，整合酶和逆转录酶与Delta-9-四氢大麻酚和姜黄素作为两种草药配体的分子对接研究

摘要

HIV-1是一种人类免疫缺陷病毒，具有三种酶，即整合酶（IN），蛋白酶（PR）和逆转录酶（RT）。利用分子对接技术研究了两种姜黄素配体（姜黄素（CRC）和Delta-9-四氢大麻酚（THC））与HIV-1酶的抑制规律。这些配体是根据Lipinski规则选择的，作为HIV-1病毒的草药抑制剂。我们发现CRC和THC配体在IN，PR和RT酶的活性位点具有相似的方向。PR，IN和RT与CRC和THC配体的最高结合能分别为–8.8和–8.7 Kcal / mol，据报道为PR酶。残基Asp25，Asp29，Asp30位于蛋白酶的两个链中非常重要的催化区域，包括中央区域，该区域与姜黄素和THC具有H键。而且，