DESIGNING AND COMPUTATIONAL STUDY OF SOME NOVEL LAMIVUDINE ANALOGUES AS POTENTIAL HIV-1 REVERSE TRANSCRIPTASE INHIBITORS: ANALYSIS OF THE BINDING INTERACTIONS USING QSAR, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDY

SOUMENDRANATH BHAKAT; BHAVANIPRASAD VIPPERLA

首页> 外文期刊>International Journal of Pharmacy and Pharmaceutical Sciences >DESIGNING AND COMPUTATIONAL STUDY OF SOME NOVEL LAMIVUDINE ANALOGUES AS POTENTIAL HIV-1 REVERSE TRANSCRIPTASE INHIBITORS: ANALYSIS OF THE BINDING INTERACTIONS USING QSAR, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDY

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DESIGNING AND COMPUTATIONAL STUDY OF SOME NOVEL LAMIVUDINE ANALOGUES AS POTENTIAL HIV-1 REVERSE TRANSCRIPTASE INHIBITORS: ANALYSIS OF THE BINDING INTERACTIONS USING QSAR, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDY

机译：某些新型拉米夫定类似物作为潜在HIV-1逆转录酶抑制剂的设计和计算研究：使用QSAR，分子对接和分子动力学模拟研究对结合相互作用进行分析

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Reverse-transcriptase inhibitors (RTIs) are a class of antiretroviral drug used to treat HIV infection. Lamivudine is one of the prominent reverse transcriptase inhibitors. Recent clinical studies have shown that, due to the prominent usage the resistance has increased against lamivudine, hence we modeled three new analogs of lamivudine. The drug likeness and molecular properties of the analogs are analyzed and further used in docking studies. The structure of a catalytic complex of HIV-1 reverse transcriptase is selected for performing the docking studies with the new analogs. Prior to docking, the protein structure is inserted in water and molecular dynamics simulations were performed. The energy minimized structure is obtained from the MD simulations and used in docking studies. The new analogues showed good interactions when compared with the lamivudine prototype. Our multidirectional approach indicates good ligand efficacy in addition to stable binding affinities to HIV-1 reverse transcriptase, and should be potent candidates for HIV-1 reverse transcriptase inhibition

机译：逆转录酶抑制剂（RTIs）是一类用于治疗HIV感染的抗逆转录病毒药物。拉米夫定是著名的逆转录酶抑制剂之一。最近的临床研究表明，由于其用途广泛，因此对拉米夫定的耐药性有所提高，因此我们对拉米夫定的三个新类似物进行了建模。分析了类似物的药物相似性和分子特性，并将其进一步用于对接研究。选择HIV-1逆转录酶催化复合物的结构，以与新的类似物进行对接研究。在对接之前，将蛋白质结构插入水中，并进行了分子动力学模拟。能量最小化的结构是通过MD模拟获得的，并用于对接研究。与拉米夫定原型相比，新的类似物表现出良好的相互作用。除了对HIV-1逆转录酶具有稳定的结合亲和力外，我们的多方向研究方法还显示出良好的配体功效，并且应该是抑制HIV-1逆转录酶的有效候选者

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《International Journal of Pharmacy and Pharmaceutical Sciences》 |2013年第1期|共7页
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SOUMENDRANATH BHAKAT; BHAVANIPRASAD VIPPERLA;
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7. Molecular modeling studies of HIV-1 non-nucleoside reverse transcriptase inhibitors using 3D-QSAR, virtual screening, and docking simulations [O] . Jian-Bo Tong, Shang-Shang Qin, Shan Lei, 2019

机译：使用3D-QSAR，虚拟筛选和对接模拟的HIV-1非核苷逆转录酶抑制剂的分子建模研究

DESIGNING AND COMPUTATIONAL STUDY OF SOME NOVEL LAMIVUDINE ANALOGUES AS POTENTIAL HIV-1 REVERSE TRANSCRIPTASE INHIBITORS: ANALYSIS OF THE BINDING INTERACTIONS USING QSAR, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDY

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