Background: Diabetes mellitus (DM) is the most severe, chronic metabolic disorder with abnormally elevated concentration of plasma glucose levels, leading to significant complications, such as diabetic neuropathy, retinopathy, and cardiovascular illnesses.

Objective: Synthetic drugs have some disadvantages and limitations. Therefore, there is a continuous global and insisting need for new and better treatment options for Diabetes Mellitus.

Method: In this study, 42 natural anti-diabetic constituents like alkaloids, glycosides, and flavonoids were selected on the basis of mechanism of action on various molecular targets such as Glucokinase activator, Dipeptidyl peptidase 4 (DPP-4), peroxisome proliferator-activated receptors (PPARγ), and α-glucosidase inhibitor. To investigate the potential molecular targets for natural antidiabetcs agents, molecular docking study was carried out using the Glide module of Schrodinger Suit.

Result: Interactions of specific amino acid of the targets with the atoms of the chemical constituents and their Gscore indicate the proper binding of chemical constituents with target. The results revealed that Myricetin, Quercetin ae interacts with active sites of the target chosen and can be used for the designing of novel compounds as anti-dibetics.

Conclusion: Calculated GScore could be used as a preliminary tool for screening of anti-diabetic drugs before performing experimental activity.

背景：糖尿病（DM）是最严重的慢性代谢性疾病，血浆葡萄糖浓度异常升高，导致严重的并发症，例如糖尿病性神经病，视网膜病变和心血管疾病。

目的：合成药物有一些缺点和局限性。因此，全球持续存在着对糖尿病的新的和更好的治疗选择的持续需求。

方法：在这项研究中，根据对各种分子靶标（如葡萄糖激酶激活剂，二肽基肽酶4（DPP-4），过氧化物酶体增殖物激活）的作用机理，选择了42种天然抗糖尿病成分，如生物碱，糖苷和类黄酮。受体（PPARγ）和α-葡萄糖苷酶抑制剂。为了研究天然抗糖尿病药的潜在分子靶标，使用Schrodinger Suit的Glide模块进行了分子对接研究。

结果：靶标的特定氨基酸与化学成分原子及其Gscore的相互作用表明化学成分与靶标正确结合。结果表明，槲皮素中的杨梅素与所选靶标的活性位点相互作用，可用于设计新型化合物作为抗糖尿病药。

结论：计算出的GScore可作为进行实验活动之前筛选抗糖尿病药物的初步工具。