The interaction of previously reported 656 phytocompound ligands with four well-characterized diabetic target proteins were studied in 20 plant species through in silico screening techniques. The binding energy, number of hydrogen bonds, and hydrogenbinding residues with the receptor molecules were analyzed using the CDOCKER protocol of the software Discovery Studio 4.0. A total 23 molecules were found to have interaction with the four target proteins. Among these compounds, based on the ADME/toxicity profile, three promising drug candidates, namely, methyl gallate, ferulic acid, and anthranilic acid, were recommended as potential lead molecule for the treatment of type 2 diabetes mellitus.
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机译:通过计算机筛选技术,研究了先前报道的 656 种植物化合物配体与 4 种表征良好的糖尿病靶蛋白的相互作用,在 20 种植物物种中进行了研究。使用软件Discovery Studio 4.0的CDOCKER协议分析了受体分子的结合能、氢键数和氢结合残基。共发现23个分子与4种靶蛋白有相互作用。在这些化合物中,根据ADME/毒性特征,推荐了三种有前途的候选药物,即没食子酸甲酯、阿魏酸和邻氨基苯甲酸,作为治疗2型糖尿病的潜在先导分子。
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