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首页> 外文期刊>Computational Biology and Bioinformatics, IEEE/ACM Transactions on >In-silico Studies Show Potent Inhibition of HIV-1 Reverse Transcriptase Activity by a Herbal Drug
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In-silico Studies Show Potent Inhibition of HIV-1 Reverse Transcriptase Activity by a Herbal Drug

机译：计算机研究表明，草药可有效抑制HIV-1逆转录酶活性

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摘要

Acquired immunodeficiency syndrome (AIDS) is a life threatening disease of the human immune system caused by human immunodeficiency virus (HIV). Effective inhibition of reverse transcriptase activity is a prominent, clinically viable approach for the treatment of AIDS. Few non-nucleoside reverse transcriptase inhibitors (NNRTIs) have been approved by the United States Food and Drug Administration (US FDA) as drugs for AIDS. In order to enhance therapeutic options against AIDS we examined novel herbal compounds of 4-thiazolidinone and its derivatives that are known to have remarkable antiviral potency. Our molecular docking and simulation experiments have identified one such herbal molecule known as (5E)-3-(2-aminoethyl)-5-benzylidene-1, 3-thiazolidine-2,4-dione that may bind HIV-1RT with high affinity to cause noncompetitive inhibition. Results are also compared with other US FDA approved drugs. Long simulations and docking study suggest that the ligand (5E)-3-(2-aminoethyl)-5-benzylidene-1, 3-thiazolidine-2,4-dione (CID: 1656714) has strong binding interactions with Asp113, Asp110, Asp185 and Asp186 amino acids, all of which belong to one or the other catalytic pockets of HIV-1RT. It is expected that these interactions could be critical in the inhibitory activity of the HIV-1RT. Therefore, this study provides an evidence for consideration of (5E)-3-(2-aminoethyl)-5-benzylidene-1, 3-thiazolidine-2,4-dione as a valuable natural molecule in the treatment and prevention of HIV- associated disorders.
机译：获得性免疫缺陷综合症（AIDS）是由人类免疫缺陷病毒（HIV）引起的危及生命的人类免疫系统疾病。有效抑制逆转录酶活性是治疗艾滋病的一种重要的临床可行方法。很少有非核苷类逆转录酶抑制剂（NNRTIs）被美国食品和药物管理局（US FDA）批准为艾滋病药物。为了增强针对艾滋病的治疗选择，我们研究了4-噻唑烷酮及其衍生物的新型草药化合物，这些化合物已知具有显着的抗病毒效力。我们的分子对接和模拟实验已经确定了一种这样的草药分子，称为（5E）-3-（2-氨基乙基）-5-亚苄基-1，3-噻唑烷-2,4-二酮，可以高亲和力结合HIV-1RT引起非竞争性抑制。还将结果与其他美国FDA批准的药物进行比较。长期的模拟和对接研究表明，配体（5E）-3-（2-氨基乙基）-5-亚苄基-1，3-噻唑烷-2,4-二酮（CID：1656714）与Asp113，Asp110， Asp185和Asp186氨基酸，它们全部属于HIV-1RT的一个或另一个催化口袋。预计这些相互作用可能对HIV-1RT的抑制活性至关重要。因此，本研究提供了考虑将（5E）-3-（2-氨基乙基）-5-亚苄基-1、3-噻唑烷-2,4-二酮作为治疗和预防HIV-中有价值的天然分子的证据。相关疾病。

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