论文标题
在用于搜索烟油样型和三萜的潜在抑制剂的硅ADMET和分子对接研究中
In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
论文作者
论文摘要
通过在计算机ADMET和吸毒预测中通过分子对接，模拟，模拟进行虚拟筛查，以识别可以抑制SARS-COV-2效果的潜在命中。 Considering the published literature on medicinal importance, total 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（依赖RNA的RNA聚合酶）和ACE2（血管紧张素转换酶2）。在计算机计算结果中表明，诸如甘氨酸，柠檬酸，7-二乙酰基-7-苯甲酰糖蛋白，糖酸，丙酮酸，obacunone和ursolicac的植物化学物质有效地针对SARS-COV-2的靶蛋白。蛋白质配体相互作用研究表明，这些植物化学物质与靶蛋白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的铅优化，以设计SARS-COV-2的药物。此外，可以使用含有这些植物化学物质的药用植物，例如甘草，印em，tulsi，柑橘和橄榄，可用于在传统药物中制定合适的治疗方法。
Virtual screening of phytochemicals was performed through molecular docking, simulation, 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, total 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.
