Adedayo Ayodeji, Famuti Ayodeji
Adekunle Ajasin University Akungba Akoko, Department of Biochemistry, Nigeria.
Honey T Scientific, Nigeria.
Inform Med Unlocked. 2023;38:101216. doi: 10.1016/j.imu.2023.101216. Epub 2023 Mar 11.
, a well-known plant called bitter melon, has been shown to have antibacterial, anti-diabetic, and antiviral properties against HIV infection. The goal of this work was to investigate the inhibitory effect of phytocompounds found in leaf extracts on SARS-CoV-2 3CL protease (also known as the Main protease, M) utilizing GC-MS analysis and molecular docking studies. The Crystal Structure of the SARS-CoV-2 3CL protease in complex with an inhibitor N3 was downloaded from RCSB using PDB ID 6LU7 with resolution: 2.16 Å. In the present study, in silico molecular docking analysis of phytoconstituents present in methanolic leaf extract detected by GC-MS was studied against SARS-CoV-2 M. The results revealed 13 phytochemical constituents derived from the GC-MS analysis. Quercetin 3-galactopyranoside, Rutin, and Hyperin were ranked the highest with binding scores ranging from -8.9 kcal/mol to -8.5 kcal/mol compared with the standard, Nirmatrelvir, with a binding score of -7.7 kcal/mol. From the results obtained, it can be concluded that Quercetin 3-galactopyranoside, Rutin, and Hyperin act against Covid-19 by inhibiting the SARS-COV-2 M and therefore can be further developed into potent drugs for Covid-19 treatment.
一种名为苦瓜的知名植物，已被证明具有抗菌、抗糖尿病以及针对艾滋病毒感染的抗病毒特性。这项工作的目标是利用气相色谱-质谱联用（GC-MS）分析和分子对接研究，探究苦瓜叶提取物中发现的植物化合物对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）3C样蛋白酶（也称为主要蛋白酶，M）的抑制作用。SARS-CoV-2 3C样蛋白酶与抑制剂N3复合物的晶体结构，通过蛋白质数据银行（PDB）ID 6LU7从RCSB下载，分辨率为2.16埃。在本研究中，对通过GC-MS检测到的苦瓜甲醇叶提取物中存在的植物成分，针对SARS-CoV-2 M进行了计算机模拟分子对接分析。结果揭示了GC-MS分析得出的13种植物化学成分。槲皮素3-吡喃半乳糖苷、芦丁和金丝桃苷的排名最高，结合分数在-8.9千卡/摩尔至-8.5千卡/摩尔之间，而标准品奈玛特韦的结合分数为-7.7千卡/摩尔。从获得的结果可以得出结论，槲皮素3-吡喃半乳糖苷、芦丁和金丝桃苷通过抑制SARS-CoV-2 M对新冠病毒-19起作用，因此可以进一步开发成治疗新冠病毒-19的有效药物。
