Virtual screening of phytochemicals was performed through molecular docking, simulations, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e., 3CLpro (main protease), PLpro (papain-like protease), SGp-RBD (spike glycoprotein-receptor binding domain), RdRp (RNA dependent RNA polymerase) and ACE2 (angiotensin-converting enzyme 2). The in silico computational results revealed that the phytochemicals such as glycyrrhizic acid, limonin, 7-deacetyl-7-benzoylgedunin, maslinic acid, corosolic acid, obacunone and ursolic acid were found to be effective against the target proteins of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like licorice, neem, tulsi, citrus and olives can be used to formulate suitable therapeutic approaches in traditional medicines.

通过分子对接，模拟，计算机模拟ADMET和药物相似性预测对植物化学物质进行虚拟筛选，以识别可抑制SARS-CoV-2影响的潜在药物。考虑到已发表的有关药物重要性的文献，从柠檬苦素和三萜类化合物中选择了154种具有相似结构的植物化学物质，以寻找SARS-CoV-2五个治疗性蛋白质靶标的潜在抑制剂，即3CLpro（主要蛋白酶），PLp​​ro（木瓜蛋白酶） ），SGp-RBD（穗状糖蛋白受体结合域），RdRp（RNA依赖性RNA聚合酶）和ACE2（血管紧张素转换酶2）。将在硅片计算结果表明，发现诸如甘草酸，柠檬苦素，7-脱乙酰基-7-苯甲酰葛菌素，山梨酸，可乐果酸，奥巴康酮和熊果酸等植物化学物质对SARS-CoV-2的靶蛋白有效。蛋白质-配体相互作用研究表明，这些植物化学物质与目标蛋白质活性位点的氨基酸残基结合。因此，这些潜在命中的核心结构可用于进一步优化铅，以设计用于SARS-CoV-2的药物。同样，含有这些植物化学物质如甘草，印em，图尔西，柑橘和橄榄的药用植物可用于在传统药物中制定合适的治疗方法。