Babaeekhou Laleh, Ghane Maryam, Abbas-Mohammadi Mahdi
Department of Biology, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran.
Department of Biology-Microbiology, Faculty of Science, Islamshahr branch Islamic Azad University, Sayyad Shirazi St, P.O.Box: 33135/369, Tehran, Iran.
Biologia (Bratisl). 2021;76(11):3547-3565. doi: 10.1007/s11756-021-00881-z. Epub 2021 Sep 22.
Since there is no general agreement on drug treatment of SARS-CoV-2, the search for a new drug capable of treating COVID-19 is of utmost priority. This study aims to dereplicate the chemical compounds of the methanol extract of and , and assay the inhibitory effect of these compounds as well as the previously dereplicated components of against SARS-CoV-2 in an study. A molecular networking (MN) technique was applied to find the chemical constituents of the extracts. Docking analysis was also used to find the binding affinity of dereplicated components from , , and to COV-2-SP and M. 57 compounds were dereplicated from the MeOH extracts of and which include the class of polyphenols, flavonoids, coumarins, phenylpropanoids, anthocyanins, and dihydrochalcones. Molecular docking analysis indicated a high affinity of about 27 compounds from three mentioned plants against studied targets. kaempferol 3-O-rutinoside, neodiosmin, and querciturone with docking score values of -10.575, -10.208, and - 9.904 Kcal/mol and k values of 0.016606, 0.030921, and 0.051749, respectively were found to have the highest affinities against COV-2-SP. 2-phenylethyl beta-primeveroside, curcumin PE, and kaempferol 3-O-rutinoside also indicated the highest affinity against M with docking scores of -10.34, -10.126 and - 9.705 and k values of 0.024726, 0.035529, and 0.072494, respectively. MN can be successfully used for the dereplication of metabolites from plant extracts. In addition, the binding energies introduced several inhibitors from , , and for the treatment of SARS-CoV-2 disease.
The online version contains supplementary material available at 10.1007/s11756-021-00881-z.
由于对于严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的药物治疗尚无普遍共识，寻找一种能够治疗新型冠状病毒肺炎（COVID-19）的新药是当务之急。本研究旨在对[植物名称1]和[植物名称2]甲醇提取物中的化学成分进行去重复分析，并在体外研究中测定这些化合物以及先前从[植物名称3]中去重复分析得到的成分对SARS-CoV-2的抑制作用。应用分子网络（MN）技术来寻找提取物中的化学成分。对接分析也用于确定从[植物名称1]、[植物名称2]和[植物名称3]中去重复分析得到的成分与冠状病毒2刺突蛋白（COV-2-SP）和膜蛋白（M）的结合亲和力。从[植物名称1]和[植物名称2]的甲醇提取物中去重复分析得到了57种化合物，包括多酚类、黄酮类、香豆素类、苯丙素类、花青素类和二氢查耳酮类。分子对接分析表明，来自上述三种植物的约27种化合物对研究靶点具有高亲和力。山奈酚3 - O - 芸香糖苷、新橙皮苷和栎皮酮的对接得分值分别为 - 10.575、 - 10.208和 - 9.904千卡/摩尔，k值分别为0.016606、0.030921和0.051749，被发现对COV-2-SP具有最高亲和力。2 - 苯乙基β - 樱草糖苷、姜黄素PE和山奈酚3 - O - 芸香糖苷对M也显示出最高亲和力，对接得分分别为 - 10.34、 - 10.126和 - 9.705，k值分别为0.024726、0.035529和0.072494。MN可成功用于植物提取物中代谢物的去重复分析。此外，对接结合能为治疗SARS-CoV-2疾病从[植物名称1]、[植物名称2]和[植物名称3]中引入了几种抑制剂。
在线版本包含可在10.1007/s11756 - 021 - 00881 - z获取的补充材料。
