Abodunrin Oluwasayo Peter, Onifade Olayinka Fisayo, Adegboyega Abayomi Emmanuel
Radiation and Health Physics, Physical Sciences Department, Bells University of Technology, Ota, Nigeria.
Phytomedicine, Biochemistry and Bioinformatics, Chemical Sciences Department, Bells University of Technology, Ota, Nigeria.
Inform Med Unlocked. 2022;31:100964. doi: 10.1016/j.imu.2022.100964. Epub 2022 May 23.
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a pandemic cause of Corona Virus Disease (COVID-19), that has claimed numerous human lives across the globe. Main protease being the active protein of SARS-CoV-2 requires urgent mitigating effect against the spread of the virus. The therapeutic roles of the active compounds present in ten typical African medicinal plants were investigated in this study. Five active compounds (Curcumin and Bisdethoxy curcumin), Garcinia kola (kolaviron), (Gingerol) and a (Artemisinin) were selected and docked against Main protease through receptor grid generation, protein ligand docking, receptor ligand complex pharmacophore and binding free energy. The results obtained revealed Curcumin had the highest binding score of -8.628 kcal/mol while artermisinin presented the least with -4.123 kcal/mol. The outcome of the pharmacokinetic prediction in this study revealed high transport capacity across the gastrointestinal tract and high blood brain barrier permeability for curcumin, bisdemethoxy curcumin, gingerol and artemisinin. The exemption is gingerol with low LD value (250 mg/kg), the LD of all active compounds ranged from 2000 to 4228 mg/kg. Adsorption, distribution, metabolism, excretion and toxicity (ADMET) properties exhibited by all compounds portrayed them as non-hepatotoxic, non-cytotoxic, non-mutagenic and non-carcinogenic. The active compounds exhibited drug-likeness features against Main protease of Covid-19.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是冠状病毒病（COVID-19）的大流行病因，已在全球夺走了无数人的生命。主要蛋白酶作为SARS-CoV-2的活性蛋白，需要对病毒传播产生紧急缓解作用。本研究调查了十种典型非洲药用植物中活性化合物的治疗作用。选择了五种活性化合物（姜黄素和双去甲氧基姜黄素）、可乐果（可乐维酮）、（姜辣素）和一种（青蒿素），通过受体网格生成、蛋白质配体对接、受体配体复合物药效团和结合自由能，将它们与主要蛋白酶进行对接。所得结果显示，姜黄素的结合得分最高，为-8.628千卡/摩尔，而青蒿素的结合得分最低，为-4.123千卡/摩尔。本研究的药代动力学预测结果显示，姜黄素、双去甲氧基姜黄素、姜辣素和青蒿素在胃肠道具有较高的转运能力，且血脑屏障通透性较高。例外的是姜辣素，其LD值较低（250毫克/千克），所有活性化合物的LD值范围为2000至4228毫克/千克。所有化合物表现出的吸收、分布、代谢、排泄和毒性（ADMET）特性表明它们无肝毒性、无细胞毒性、无致突变性和无致癌性。这些活性化合物对COVID-19的主要蛋白酶表现出类药物特性。
