Yalçın Serap, Yalçınkaya Seda, Ercan Fahriye
Department of Molecular Biology and Genetics, Faculty of Art and Sciences, Kırsehir Ahi Evran University, Kırsehir 40100, Turkey.
Department of Food Engineering, Faculty of Engineering, Süleyman Demirel University, Isparta, Turkey.
J Mol Struct. 2021 Sep 15;1240:130556. doi: 10.1016/j.molstruc.2021.130556. Epub 2021 May 4.
SARS-Cov-2(Covid-19) is a new strain of coronavirus and was firstly emerged in December 2019 in Wuhan, China. Now, there is no known specific treatment of Covid-19 available. COVID-19 main protease is a potential drug target and is firstly crystallised by Liu et al (2020). In the study, we investigated the drug potential of molecules that the components of an important medicinal plant by using molecular docking, molecular dynamic and drug possibility properties of these molecules. Docking performances were done by Autodock. Chloroquine, hydroxychloroquine were used as standarts for comparison of tested ligands. The molecular docking results showed that the Luteolin, Lucenin, Olealonic acid, Isoorientin, Isochaphoside, Saponarin, Schaftoside etc. ligands was bound with COVID-19 main protease above -8,0 kcal/mol binding energy. Besides, ADME, drug-likeness features of compounds of were investigated using the rules of Lipinski, Veber, and Ghose. According to the results obtained, it has been shown that compounds of have the potential to be an effective drug in the COVID-19 pandemic. Further studies are needed to reveal the drug potential of these ligands. Our results will be a source for these studies.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2，即新冠病毒）是一种新型冠状病毒，于2019年12月首次在中国武汉出现。目前，尚无已知的针对新冠病毒的特效治疗方法。新冠病毒主要蛋白酶是一个潜在的药物靶点，Liu等人（2020年）首次对其进行了结晶。在本研究中，我们通过分子对接、分子动力学以及这些分子的药物可能性性质，研究了一种重要药用植物成分的分子的药物潜力。对接性能通过Autodock完成。使用氯喹、羟氯喹作为标准来比较测试配体。分子对接结果表明，木犀草素、卢新宁、油酸、异荭草素、异查夫糖苷、肥皂草苷、schaftoside等配体与新冠病毒主要蛋白酶的结合能高于-8.0千卡/摩尔。此外，利用Lipinski规则、Veber规则和Ghose规则研究了化合物的吸收、分布、代谢和排泄（ADME）以及类药性质。根据所得结果，已表明这些化合物有潜力成为新冠疫情中的有效药物。需要进一步研究以揭示这些配体的药物潜力。我们的结果将为这些研究提供参考。
