Singh Gurjaspreet, Saini Anamika, Kaur Amarjit
Department of Chemistry, Panjab University, Chandigarh 160014, India.
J Mol Struct. 2022 Feb 15;1250:131858. doi: 10.1016/j.molstruc.2021.131858. Epub 2021 Nov 3.
In the rapidly growing COVID-19 pandemic, designing of new drugs and evaluating their inhibitory action against main targets of corona virus could be an effective strategy to accelerate the drug discovery process and their efficacy towards corona virus disease. Herein, we design new bis-triazolyl probe for an investigation of inhibitory activity towards COVID-19 main protease by Molecular docking approach. The formulated compound has been thoroughly characterized by elemental analysis, NMR (H and C) and complete structure elucidation was achieved via X-ray crystallography. Docking study reveals that newly synthesized compound confers good inhibitory response to COVID-19 main protease as supported by calculated docking score and binding energy. Strong hydrogen bonding and hydrophobic interactions of the newly synthesized compound with several important amino acids of the main protease also helps to explain the potency of the compound to inhibit the main protease. We hope that the present study would help the researcher in the field of Medicinal chemistry and to develop potential drug against the novel corona virus.
在迅速蔓延的新冠疫情中，设计新型药物并评估其对冠状病毒主要靶点的抑制作用，可能是加速药物研发进程及其对新冠病毒疾病疗效的有效策略。在此，我们设计了新型双三唑基探针，通过分子对接方法研究其对新冠病毒主要蛋白酶的抑制活性。所制备的化合物已通过元素分析、核磁共振（氢谱和碳谱）进行了全面表征，并通过X射线晶体学实现了完整的结构解析。对接研究表明，新合成的化合物对新冠病毒主要蛋白酶具有良好的抑制反应，计算得到的对接分数和结合能也支持这一点。新合成的化合物与主要蛋白酶的几个重要氨基酸之间强烈的氢键和疏水相互作用，也有助于解释该化合物抑制主要蛋白酶的效力。我们希望本研究能帮助药物化学领域的研究人员，并开发出针对新型冠状病毒的潜在药物。
