INTRODUCTION Natural products play a pivotal role in innovative drug discovery by providing structural leads for the development of new therapeutic agents against various diseases.The present study aims to focus on the in silico assessment of the therapeutic potential of antidiabetic phytoconstituents which were identified and isolated from the extracts of Bauhinia rufescens Lam, a medicinal plant traditionally used for various pharmacotherapeutic purposes. METHOD The physicochemical and pharmacokinetic parameters of the previously isolated thirty eight compounds were predicted using SwissADME web tool whereas OSIRIS Property Explorer was used for toxicity risk assessment and drug- likeliness. Twelve compounds were selected for docking on human α-glucosidase and α-amylaseenzymes using Autodock 4.0 software. Furthermore, the active extract was in vivo tested for the antidiabetic activity and then identified usingTLC bioautographic method. RESULTS AND DISCUSSION Eriodictyol was found to have the highest potential as an inhibitor against α-amylase with binding energy of -9.92 kcal/mol. Rutin was the most potent against α-glucosidase with binding energy of-9.15 kcal/mol. A considerable number of hydrogen bonds and hydrophobic interactions were computed between the compounds and the enzymes thereby making them energetically favorable and suggesting inhibition of these two enzymes as a plausible molecular mechanism for their antidiabetic effect. CONCLUSION These two flavonoids could therefore be used as potential leads for structure- based design of new effective hypoglycemic agents.

中文翻译：

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对从 Bauhinia rufescens Lam 中识别出的潜在线索进行计算机评估。作为α-葡萄糖苷酶和α-淀粉酶抑制剂

引言 天然产物通过为开发针对各种疾病的新治疗剂提供结构线索，在创新药物发现中发挥着关键作用。本研究旨在集中在计算机上评估抗糖尿病植物成分的治疗潜力，这些成分是从紫荆提取物，一种传统上用于各种药物治疗目的的药用植物。方法 使用 SwissADME 网络工具预测先前分离的 38 种化合物的理化和药代动力学参数，而 OSIRIS Property Explorer 用于毒性风险评估和药物似然性。使用 Autodock 4.0 软件选择了 12 种化合物对接人 α-葡萄糖苷酶和 α-淀粉酶。此外，活性提取物在体内进行抗糖尿病活性测试，然后使用TLC生物自显影方法进行鉴定。结果与讨论 发现圣草酚作为 α-淀粉酶抑制剂的潜力最高，结合能为 -9.92 kcal/mol。芦丁对 α-葡萄糖苷酶最有效，结合能为 9.15 kcal/mol。计算了化合物和酶之间的大量氢键和疏水相互作用，从而使它们在能量上有利，并表明抑制这两种酶是其抗糖尿病作用的合理分子机制。结论 因此，这两种黄酮类化合物可用作基于结构设计新型有效降糖药的潜在先导物。