Asgaonkar Kalyani Dhirendra, Patil Shital Manoj, Chitre Trupti Sameer, Ghegade Vaibhav Nanabhau, Jadhav Saurabh Radhaji, Sande Sajid Shaukat, Kulkarni Atharva Sudhakar
Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society's College of Pharmacy, Kennedy Road, Pune-01, India.
Curr Comput Aided Drug Des. 2019;15(3):252-258. doi: 10.2174/1573409915666181219125944.
Acquired immunodeficiency Syndrome (AIDS) is caused by Human immunodeficiency virus type 1 (HIV-1). Pyrazine and Thiazolidinone pharmacophore has diverse biological activities including anti HIV activity.
To study binding behavior of Pyrazine- thiazolidinone derivatives on four different crystal structures of HIV- 1RT.These molecules which were already reported as anti-TB were investigated for dual activity as Anti-HIV and Anti-TB.
In the present study we describe a comparative docking study of twentythree derivatives of N-(4-oxo-2 substituted thiazolidin-3-yl) pyrazine-2-carbohydrazide. Binding pattern of these derivatives was gauged by molecular docking studies on four different receptors bearing PDB code 1ZD1, 1RT2, 1FKP and 1FK9 of HIV-RT enzyme using V. Life MDS software Genetic algorithm docking method.
The studies revealed hydrogen bonds, hydrophobic interaction and pi-pi interactions playing significant role in binding of the molecules to the enzyme.
Most of the molecules have shown good dock score and binding energy with anti-HIV receptors but Molecules 13 and 14 have potential to act as anti-tubercular and Anti HIV and hence can be further explored for dual activity.
获得性免疫缺陷综合征（艾滋病）由1型人类免疫缺陷病毒（HIV-1）引起。吡嗪和噻唑烷酮药效基团具有多种生物活性，包括抗HIV活性。
研究吡嗪-噻唑烷酮衍生物与HIV-1逆转录酶四种不同晶体结构的结合行为。对这些已报道具有抗结核活性的分子进行抗HIV和抗结核双重活性研究。
在本研究中，我们描述了N-(4-氧代-2-取代噻唑烷-3-基)吡嗪-2-碳酰肼的23种衍生物的比较对接研究。使用V. Life MDS软件的遗传算法对接方法，通过对带有HIV-RT酶PDB代码为1ZD1、1RT2、1FKP和1FK9的四种不同受体进行分子对接研究，来评估这些衍生物的结合模式。
研究表明，氢键、疏水相互作用和π-π相互作用在分子与酶的结合中起重要作用。
大多数分子与抗HIV受体显示出良好的对接分数和结合能，但分子13和14有潜力作为抗结核和抗HIV药物，因此可进一步探索其双重活性。
