In this investigation, potential inhibitors of α-amylase, one of the key regulatory enzymes in diabetes were characterized from the methanolic extract of Leucas ciliata Benth. (Lamiaceae), a traditional medicinal plant of the Western Ghats, southern India and the ethyl acetate extract of Streptomyces longisporoflavus (JX965948), an endophytic actinomycete isolated from the stem fragments of L. ciliata, by Gas Chromatography and Mass Spectroscopy (GC–MS) technique followed by molecular docking studies. Forty-four compounds were detected in the solvent extracts of the host plant and the endophyte, respectively. These compounds were selected as ligands for the receptor α-amylase in the molecular docking studies using PyRx software (0.8 V) for the inhibition of α-amylase activity. The ligands were ranked based on the binding energies ranging between − 3.1 and − 10.1 kcal/mol. Three ligands from the host plant extract, viz., Topotecan (PNo_7), Cathine (PNo_17) and 2,5-dimethoxy-4-(methylsulfonyl)amphetamine (PNo_18), depicted good binding energies of − 5.2 to − 7.8, respectively, whereas seven compounds from the endophyte extract showed binding energies in the range of − 4.7 to − 10.1, respectively. The standard α-amylase inhibitor Acarbose™ depicted binding energy of − 9.2 kcal/mol. All ligands were subjected to lead-likeliness property using Lipinski’s rule of five. On the basis of the hydrogen bonding interactions with the receptor, and chemoinformatics analysis for drug-likeliness, one ligand, Topotecan (PNo_7) from the host plant was identified as the potential α-amylase inhibitor. This is the first attempt to identify alkaloid and flavonoid compounds as the α-amylase inhibitors from the host plant and its endophyte simultaneously. The molecular docking analyses presented in this study could lead to the development of potent α-amylase inhibitors helpful in the treatment of diabetes.

在这项研究中，从Leucas ciliata Benth的甲醇提取物中表征了 α-淀粉酶（糖尿病的关键调节酶之一）的潜在抑制剂。（唇形科），一种印度南部西高止山脉的传统药用植物和长孢链霉菌（ JX965948 ）的乙酸乙酯提取物，一种从纤毛虫的茎碎片中分离出来的内生放线菌，通过气相色谱和质谱 (GC-MS) 技术，然后进行分子对接研究。在寄主植物和内生菌的溶剂提取物中分别检测到 44 种化合物。在使用 PyRx 软件 (0.8 V) 抑制 α-淀粉酶活性的分子对接研究中，这些化合物被选为受体 α-淀粉酶的配体。根据 - 3.1 和 - 10.1 kcal/mol 之间的结合能对配体进行排序。来自宿主植物提取物的三种配体，即拓扑替康 (PNo_7)、凯欣 (PNo_17) 和 2,5-dimethoxy-4-(methylsulfonyl)amphetamine (PNo_18)，分别描绘了 - 5.2 至 - 7.8 的良好结合能，而来自内生菌提取物的七种化合物的结合能分别在 - 4.7 到 - 10.1 范围内。标准 α-淀粉酶抑制剂 Acarbose™ 的结合能为 - 9.2 kcal/mol。使用 Lipinski 的五法则，所有配体都受到铅似然性的影响。基于与受体的氢键相互作用和药物相似性的化学信息学分析，一种来自宿主植物的配体 Topotecan (PNo_7) 被鉴定为潜在的 α-淀粉酶抑制剂。这是首次尝试同时从宿主植物及其内生菌中鉴定生物碱和类黄酮化合物作为α-淀粉酶抑制剂。本研究中提出的分子对接分析可能导致开发有助于治疗糖尿病的强效 α-淀粉酶抑制剂。基于与受体的氢键相互作用和药物相似性的化学信息学分析，一种来自宿主植物的配体 Topotecan (PNo_7) 被鉴定为潜在的 α-淀粉酶抑制剂。这是首次尝试同时从宿主植物及其内生菌中鉴定生物碱和类黄酮化合物作为α-淀粉酶抑制剂。本研究中提出的分子对接分析可能导致开发有助于治疗糖尿病的强效 α-淀粉酶抑制剂。基于与受体的氢键相互作用和药物相似性的化学信息学分析，一种来自宿主植物的配体 Topotecan (PNo_7) 被鉴定为潜在的 α-淀粉酶抑制剂。这是首次尝试同时从宿主植物及其内生菌中鉴定生物碱和类黄酮化合物作为α-淀粉酶抑制剂。本研究中提出的分子对接分析可能导致开发有助于治疗糖尿病的强效 α-淀粉酶抑制剂。这是首次尝试同时从宿主植物及其内生菌中鉴定生物碱和类黄酮化合物作为α-淀粉酶抑制剂。本研究中提出的分子对接分析可能导致开发有助于治疗糖尿病的强效 α-淀粉酶抑制剂。这是首次尝试同时从宿主植物及其内生菌中鉴定生物碱和类黄酮化合物作为α-淀粉酶抑制剂。本研究中提出的分子对接分析可能导致开发有助于治疗糖尿病的强效 α-淀粉酶抑制剂。