论文标题
蛋白质 - 配体相互作用研究，以鉴定在SARS-COV-2的治疗靶蛋白的活性位点结合潜在的饮食化合物
Protein-ligand interaction study to identify potential dietary compounds binding at the active site of therapeutic target proteins of SARS-CoV-2
论文作者
论文摘要
目的：总共186种具有生物学上重要的苯丙烷类和来自印度药用植物和饮食来源的聚酮化合物，以滤除与SARS-COV-2的治疗靶蛋白活性位点结合的潜在化合物。方法：分子对接研究是通过使用自动库克Vina进行的。从Swissadme服务器预测，该化合物的硅ADMET和吸毒性能。结果：SARS-COV-2对186种化合物（MPRO，PLPRO，RDRP，SGP和ACE2）的186种化合物的分子对接研究产生了40种化合物，它们在活性位点上与DOCK分数结合，而得分超过-8.0 kcal/mol。结论：基于硅氧液ADMET研究和40种化合物的药物类似的预测，我们提出了矮牵蛋白，贝尼丁素，蓝丁质，蓝苷，7-羟基-3'，4'-甲基二甲基氟氟氟氟此类，槲皮素，槲皮素，槲皮素和椭圆酸在186年生物学上重要的元素型型元素和多种型号，以便于可能属于元素和多晶状体，以便于铅和多种型号，以便于铅透射率和多种苯基型，以便于该元素和多边形型号。为COVID-19制定治疗方法。
Objective: Total 186 biologically important phenylpropanoids and polyketides compounds from different Indian medicinal plants and dietary sources were screened to filter potential compounds that bind at the active site of the therapeutic target proteins of SARS-CoV-2. Method: The molecular docking studies were carried out by using the Autodock Vina. The in silico ADMET and drug-likeness properties of the compounds were predicted from SwissADME server. Result: The molecular docking study of the 186 compounds with the therapeutic target proteins (Mpro, PLpro, RdRp, SGp and ACE2) of SARS-CoV-2 resulted 40 compounds that bind at the active site with dock score above -8.0 kcal/mol. Conclusion: Based on the in silico ADMET study and drug-likeness prediction of 40 compounds, we proposed petunidin, baicalein, cyanidin, 7-hydroxy-3',4'-methylenedioxyflavan, quercetin and ellagic acid among the 186 biologically important phenylpropanoids and polyketides as potential lead compounds, which can further be investigated pharmacologically and clinically to formulate therapeutic approaches for the COVID-19.
