Abstract：
Type 2 Diabetes Mellitus (T2DM), as a significant health concern globally, particularly in India, underscoring the vital need for effective therapeutics. Current drug therapies for T2DM may have limitations, leading researchers to explore natural products as alternatives. In this study. We have investigated the anti-diabetic compounds from the Costus genus, known as the insulin plant, which is abundant in southern India. The bioinformatics tools and software used for in-silico analysis to identify potential therapeutic compounds and hub genes associated with T2DM in the Indian population that could cut short the in-vitro and in-vivo experimental approaches in near future. The systematic review and combinatorial in-silico analysis revealed IGF2BP2, INS and TCF as the key targets that are associated with T2DM. The compounds stigmasterol, cycloartenol, and diosgenone were explored to be potent among all the 38 phytocompounds from genus Costus with binding energies -8.48, -10.07, and -10.31 kcal/mol against IGF2BP2, INS and TCF. The molecular dynamics (MD) simulation studies of these complexes demonstrated stable and consistent dynamic behavior, particularly in the INS-cycloartenol, IGF2BP2-stigmasterol and TCF7L2-diosgenone complexes. The identified compounds and associated targets represent potential candidates for T2DM therapeutics in the Indian population. The pharmacoinformatics approach presented in the study could streamline the drug discovery process by prioritizing compounds for further experimental validation.Communicated by Ramaswamy H. Sarma.
摘要：
2型糖尿病(T2DM),作为全球重大的健康问题，尤其是在印度,强调了对有效疗法的迫切需要。目前治疗T2DM的药物可能存在局限性,领导研究人员探索天然产品作为替代品。在这项研究中。我们已经研究了Costus属的抗糖尿病化合物，被称为胰岛素工厂，这在印度南部很丰富。用于计算机分析的生物信息学工具和软件可识别与印度人群中T2DM相关的潜在治疗化合物和枢纽基因，这可能会在不久的将来缩短体外和体内实验方法。系统评价和组合计算机分析显示IGF2BP2、INS和TCF是与T2DM相关的关键靶标。化合物豆甾醇，环乙烯醇,在Costus属的所有38种植物化合物中，与IGF2BP2，INS和TCF的结合能分别为-8.48，-10.07和-10.31kcal/mol。这些配合物的分子动力学（MD）模拟研究证明了稳定和一致的动力学行为，特别是在INS-环阿替洛尔中，IGF2BP2-豆甾醇和TCF7L2-薯苷元配合物。所鉴定的化合物和相关靶标代表了印度人群中T2DM治疗的潜在候选者。研究中提出的药物信息学方法可以通过优先考虑化合物以进行进一步的实验验证来简化药物发现过程。由RamaswamyH.Sarma沟通。
