AISSMS College of Pharmacy, Kennedy Road, Pune-01, India.
Curr HIV Res. 2022 Aug 12;20(2):152-162. doi: 10.2174/1570162X20666220214123331.
Entry inhibitors prevent the binding of human immunodeficiency virus protein to the chemokine receptor CXCR4 and are used along with conventional anti-HIV therapy. They aid in restoring immunity and can prevent the development of HIV-TB co-infection.
In the present study, various thiazolidinone-pyrazine derivatives earlier studied for NNRT inhibition activity were gauged for their entry inhibitor potential.
The objective of the study is to perform molecular docking, ADME, toxicity studies of some thiazolidinone-pyrazine derivatives as entry inhibitors targeting CXCR4 co-receptors.
In-silico docking studies were performed using AutoDock Vina software and compounds were further studied for ADME and toxicity using SwissADME and pkCSM software, respectively.
Taking into consideration the docking results, pharmacokinetic behaviour and toxicity profile, four molecules (compounds 1, 9, 11, and 16) have shown potential as entry inhibitors.
These compounds have shown potential as both NNRTI and entry inhibitors and hence can be used in management of immune compromised diseases like TB-HIV coinfection.
进入抑制剂可阻止人类免疫缺陷病毒蛋白与趋化因子受体 CXCR4 的结合，与常规抗 HIV 疗法联合使用。它们有助于恢复免疫功能，并可预防 HIV-TB 合并感染的发生。
在本研究中，对先前研究过的用于 NNRT 抑制活性的各种噻唑烷-4-酮-吡嗪衍生物进行评估，以确定其作为 CXCR4 共受体的进入抑制剂的潜力。
本研究的目的是使用 AutoDock Vina 软件进行分子对接，并使用 SwissADME 和 pkCSM 软件分别对 ADME 和毒性进行研究，以评估一些噻唑烷-4-酮-吡嗪衍生物作为 CXCR4 共受体的进入抑制剂。
通过 AutoDock Vina 软件进行计算机对接研究，使用 SwissADME 和 pkCSM 软件分别对 ADME 和毒性进行研究。
考虑到对接结果、药代动力学行为和毒性特征，有四个分子（化合物 1、9、11 和 16）显示出作为进入抑制剂的潜力。
这些化合物具有作为 NNRTI 和进入抑制剂的潜力，因此可用于治疗免疫受损疾病，如 TB-HIV 合并感染。
