Omar Alaa Z, Mosa Tawfik M, El-Sadany Samer K, Hamed Ezzat A, El-Atawy Mohamed
Chemistry Department, Faculty of Science, Alexandria University, P.O. 426 Ibrahemia, Alexandria 21321, Egypt.
Chemistry Department, Faculty of Science, Taibah University, Yanbu 46423 Saudi Arabia.
J Mol Struct. 2021 Dec 5;1245:131020. doi: 10.1016/j.molstruc.2021.131020. Epub 2021 Jul 4.
Structurally diverse piperazine-based compounds hybrid with thiadiazole, isatin or with sulfur/nitrogen, functionalities were synthesized. The structures of the new compounds were established based on their spectral data and elemental analysis. The physicochemical, bioactivity scores and pharmacokinetic behavior of all the prepared ligands were evaluated using computational tools. The new piperazine ligands have been screened for their inhibition activity against SARS-CoV-2 protease enzyme using molecular docking analysis. The docking studies showed that all the ligands have been docked with negative dock energy onto the target protease protein. Moreover, Molecular interaction studies revealed that SARS-CoV-2 protease enzyme had strong hydrogen bonding interactions with piperazine ligands. The present study thus, provided some guidance to facilitate drug design targeting the SARS-CoV-2 main protease.
合成了与噻二唑、异吲哚酮或与硫/氮官能团杂合的结构多样的哌嗪基化合物。根据光谱数据和元素分析确定了新化合物的结构。使用计算工具评估了所有制备的配体的物理化学性质、生物活性评分和药代动力学行为。通过分子对接分析筛选了新的哌嗪配体对SARS-CoV-2蛋白酶的抑制活性。对接研究表明，所有配体均以负对接能量与目标蛋白酶蛋白对接。此外，分子相互作用研究表明，SARS-CoV-2蛋白酶与哌嗪配体具有很强的氢键相互作用。因此，本研究为靶向SARS-CoV-2主要蛋白酶的药物设计提供了一些指导。
