Mahnam Karim, Lotfi Maryam, Shapoorabadi Farzaneh Ahmadi
Biology Department, Faculty of Science, Shahrekord University, Shahrekord, Iran; Nanotechnology Research Center, Shahrekord University, 8818634141, Shahrekord, Iran.
Biotechnology Department, Faculty of Agriculture, Payame Noor University, Esfahan, Iran.
J Mol Graph Model. 2021 Sep;107:107952. doi: 10.1016/j.jmgm.2021.107952. Epub 2021 Jun 3.
The spike protein of SARS-CoV-2 (Severe Acute Respiratory Syndrome coronavirus 2) interacts with the ACE2 receptor in human cells and starts the infection of COVID-19 disease. Given the importance of spike protein's interaction with ACE2 receptor, we selected some antiviral peptides of venom scorpion such as HP1090, meucin-13, and meucin-18 and performed docking and molecular docking analysis of them with the RBD domain of spike protein. The results showed that meucin-18 (FFGHLFKLATKIIPSLFQ) had better interaction with the RBD domain of spike protein than other peptides. We also designed some mutations in meucin-18 and investigated their interactions with the RBD domain. The results revealed that the A9T mutation had more effective interaction with the RBD domain than the meucin-18 and was able to inhibit spike protein's interaction with ACE2 receptor. Hence, peptide "FFGHLFKLTTKIIPSLFQ" can be considered as the potential drug for the treatment of COVID-19 disease.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的刺突蛋白与人类细胞中的血管紧张素转换酶2（ACE2）受体相互作用，引发新型冠状病毒肺炎（COVID-19）疾病的感染。鉴于刺突蛋白与ACE2受体相互作用的重要性，我们选择了一些蝎毒抗病毒肽，如HP1090、meucin-13和meucin-18，并对它们与刺突蛋白的受体结合域（RBD）进行对接和分子对接分析。结果表明，meucin-18（FFGHLFKLATKIIPSLFQ）与刺突蛋白的RBD结构域的相互作用比其他肽更好。我们还在meucin-18中设计了一些突变，并研究了它们与RBD结构域的相互作用。结果显示，A9T突变与RBD结构域的相互作用比meucin-18更有效，并且能够抑制刺突蛋白与ACE2受体的相互作用。因此，肽“FFGHLFKLTTKIIPSLFQ”可被视为治疗COVID-19疾病的潜在药物。
