Solo Peter, Doss M Arockia
Department of Chemistry, St. Joseph's College (Autonomous), Jakhama, India.
Department of Chemistry, St. Joseph University, Dimapur, India.
Curr Res Pharmacol Drug Discov. 2021;2:100065. doi: 10.1016/j.crphar.2021.100065. Epub 2021 Oct 22.
Phytochemicals of 38 Medicinal plants of North-East India, with anti-viral, anti-oxidant or anti-bacterial properties were screened for properties of drug likeness. 231 phytochemicals were screened with LIPINSKI rule of five to obtain 131 candidates, which were further screened with SWISS-ADME, to obtain 50 phytochemicals. These phytochemicals were docked with the spike protein of the Delta variant (B.1.617.2) and Delta-Plus (AY.1) variant of SARS-CoV-2 using Autodock Vina and MOE 09. The target proteins were constructed by homology modeling using Swiss-Model. Hydroxychloroquine, taken as a standard in docking analysis, exhibited a binding energy of -6.5 kcal/mol and -6.1 kcal/mol with respect to the Delta variant and Delta-Plus variant respectively. Among the 50 docked results most flavones showed very good docking scores. 3,5,8-Trimethoxy-6,7,4,5-bis(methylenedioxy)flavone, a Poly-Methoxyflavone, produced a highest docking score of -8.7 kcal/mol with respect to both the spike protein targets. Poly-Methoxyflavones and Poly-Ethoxyflavones exhibited good binding affinity for the target spike protein of SARS-CoV-2, and can be potential anti-viral drug candidates against the existing Delta variant of the SARS-CoV-2.
对印度东北部38种具有抗病毒、抗氧化或抗菌特性的药用植物的植物化学物质进行了类药性质筛选。使用Lipinski五规则对231种植物化学物质进行筛选，得到131个候选物，再用SWISS-ADME进一步筛选，得到50种植物化学物质。使用Autodock Vina和MOE 09将这些植物化学物质与SARS-CoV-2的Delta变种（B.1.617.2）和Delta Plus变种（AY.1）的刺突蛋白进行对接。目标蛋白通过使用Swiss-Model的同源建模构建。在对接分析中作为标准的羟氯喹，与Delta变种和Delta Plus变种的结合能分别为-6.5千卡/摩尔和-6.1千卡/摩尔。在50个对接结果中，大多数黄酮类化合物显示出非常好的对接分数。3,5,8-三甲氧基-6,7,4,5-双（亚甲二氧基）黄酮，一种聚甲氧基黄酮，相对于两个刺突蛋白靶点产生了最高对接分数-8.7千卡/摩尔。聚甲氧基黄酮和聚乙氧基黄酮对SARS-CoV-2的目标刺突蛋白表现出良好的结合亲和力，并且可能是针对现有SARS-CoV-2 Delta变种的潜在抗病毒药物候选物。
