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Abstract：
Diabetes mellitus is a multifactorial disorder characterized by a chronic elevation in blood glucose levels. Currently, antidiabetic drugs are available to counteract the associated pathologies. Their concomitant effects necessitate the investigation for an effective and safe drug aimed to diminish blood glucose levels with fewer side effects. Several researchers are taking new initiatives to explore plant sources as they are known to contain a wide variety of active agents. Hence, the present study was undertaken to study the role of natural products using in silico interaction studies. Erythrin a compound present in lichens was selected as a potential anti-diabetic agent. Molecular docking studies were carried out with 14 target proteins to evaluate its antidiabetic potential. Molecular docking analysis resulted in favourable binding energy of interaction ranging as low as - 119.676 to - 92.9545 kcal/mol for erythrin, Analogue showed the highest interactions with 3C45 (- 119.676 kcal/mol) followed by 2Q5S (- 118.398 kcal/mol), 1XU7 (- 117.341 kcal/mol), 3K35 (- 114.267 kcal/mol). Erythrin was found to fare better than the three clinically used antidiabetic compounds, metformin, repaglinide and sitagliptin. Further, the molecular interactions between erythrin and the diabetes related target proteins was established by analysing the interactions with associated amino acids. In silico pharmacokinetics and toxicity profile of erythrin using admetSAR software predicted erythrin as non-carcinogenic and non-mutagenic. The drug-likeliness was calculated using molsoft software respecting Lipinski\'s rule of five. The compound was found to comply with Lipinksi rules violating only one filter criterion. The study suggested that erythrin could be a potential anti-diabetic agent.
摘要：
糖尿病是一种多因素疾病,其特征在于血糖水平的慢性升高。目前,抗糖尿病药物可用于抵消相关的病症。它们的伴随作用需要研究一种有效和安全的药物，目的是降低血糖水平，副作用少。一些研究人员正在采取新的举措来探索植物来源，因为已知它们含有各种各样的活性剂。因此，本研究是利用硅相互作用研究来研究天然产物的作用。选择存在于地衣中的赤霉素化合物作为潜在的抗糖尿病药物。使用14种靶蛋白进行分子对接研究以评估其抗糖尿病潜力。分子对接分析导致有利的相互作用结合能范围低至-119.676至-92.9545kcal/mol的红蛋白，模拟显示与3C45（-119.676kcal/mol）的相互作用最高，其次是2Q5S（-118.398kcal/mol），1XU7(-117.341kcal/mol),3K35(-114.267kcal/mol)。研究发现，赤霉素比三种临床使用的抗糖尿病化合物更好，二甲双胍,瑞格列奈和西格列汀。Further,通过分析与相关氨基酸的相互作用，建立了红蛋白与糖尿病相关靶蛋白之间的分子相互作用。使用admetSAR软件的红藻素的计算机药代动力学和毒性谱预测红藻素是非致癌和非诱变的。使用摩尔软件遵循Lipinski的5条规则计算药物的可能性。发现该化合物符合Lipinksi规则，仅违反一个过滤器标准。研究表明，红藻素可能是一种潜在的抗糖尿病药物。
