Diabetes mellitus (DM) is a significant common metabolic disorder seen all over the world. In 2020, according to the International Diabetes Federation (IDF), out of 463 million people who have diabetes all over the world, 77 million belong to India. As per the statistical prediction, the affected numbers are probably expected to rise to 642 million by 2040. The commercially available anti-diabetic drugs in the market include metformin, sulphonyl urea, meglitinides, miglitol, acarbose, biguanides, and thiazolidinediones cause side effects like hypoglycaemia, dizziness, liver cell injury, digestive discomfort, neurological defects, etc. Hence, bioactive organosulphur based functional ligands are chosen in this study to arrive at a newer drug for DM. In this work, in silico analysis of organosulphur molecular descriptors like physicochemical properties, solubility, drug score, and toxicity predictions are evaluated using OSIRIS and Toxtree freeware. The essential parameters for discovering drugs for biopharmaceutical formulations viz the solubility of drugs and toxicity have been calculated. The protein target Dipeptidyl peptidase DPP4 (PID: 2RIP) was docked against energy minimised sulphur compounds using Hex 6.3. The results indicate that the drug likeliness of the molecule 4, that is, N-[(3,3-dimethyl piperidin-2-yl) methyl]-4-ethyl sulphonyl aniline is active with decreasing binding energy score (−212.24 Kcal mol⁻¹) with no toxicity and also few sulphur compounds are active against diabetes compared to standard drug metformin (−158.33 Kcal mol⁻¹). The best drug-like ligand N-[(3,3-dimethyl piperidin-2-yl) methyl]-4-ethyl sulphonyl aniline, was docked using commercial Maestro Schrodinger software to predict the results.

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计算机研究：有机硫化合物对糖尿病的物理化学性质、药物评分、毒性预测和分子对接

糖尿病(DM) 是世界各地常见的一种重要的常见代谢疾病。根据国际糖尿病联盟 (IDF) 的数据，2020 年，在全球 4.63 亿糖尿病患者中，有 7700 万属于印度。根据统计预测，预计到 2040 年，受影响的人数可能会上升到 6.42 亿。市场上可商购的抗糖尿病药物包括二甲双胍、磺酰脲、氯茴苯酸、米格列醇、阿卡波糖、双胍和噻唑烷二酮类药物，其副作用包括低血糖、头晕、肝细胞损伤、消化系统不适、神经系统缺陷等。因此，本研究选择了基于生物活性有机硫的功能性配体，以研制出治疗糖尿病的新药。在这项工作中，在 silico使用 OSIRIS 和 Toxtree 免费软件评估有机硫分子描述符的分析，如物理化学性质、溶解度、药物评分和毒性预测。已经计算了发现生物制药制剂药物的基本参数，即药物的溶解度和毒性。使用 Hex 6.3 将蛋白质靶标二肽基肽酶 DPP4 (PID: 2RIP) 与能量最小化的硫化合物对接。结果表明，分子 4，即N -[(3,3-二甲基哌啶-2-基)甲基]-4-乙基磺酰苯胺的药物活性随着结合能评分的降低 (-212.24 Kcal mol ^-1) 与标准药物二甲双胍 (-158.33 Kcal mol ^-1 ) 相比，没有毒性，而且很少有硫化合物对糖尿病有活性。最好的类药物配体N -[(3,3-二甲基哌啶-2-基)甲基]-4-乙基磺酰苯胺，使用商业Maestro Schrodinger软件对接预测结果。