Ibrahim Mohammad Jasim, Nangia Aayushi, Das Soumik, Verma Tanishque, Rajeswari V Devi, Venkatraman Ganesh, Gnanasambandan R
Department of Biomedical Sciences, School of Biosciences and Technology, Vellore Institute of Technology (VIT), Vellore, Tamil Nadu, 632014, India.
Cell Biochem Biophys. 2025 Mar;83(1):793-810. doi: 10.1007/s12013-024-01511-6. Epub 2024 Sep 11.
Type 2 Diabetes Mellitus (T2DM) presents a substantial health concern on a global scale, driving the search for innovative therapeutic strategies. Phytochemicals from medicinal plants, particularly Ocimum tenuiflorum (Holy Basil), have garnered attention for their potential in T2DM management. The increased focus on plant-based treatments stems from their perceived safety profile, lower risk of adverse effects, and the diverse range of bioactive molecules they offer, which can target multiple pathways involved in T2DM. Computational techniques explored the binding interactions between O. tenuiflorum phytochemicals and Human Omentin-1, a potential T2DM target. ADMET evaluation and targeted docking identified lead compounds: Luteolin (-4.84 kcal/mol), Madecassic acid (-4.12 kcal/mol), Ursolic acid (-5.91 kcal/mol), Stenocereol (-5.59 kcal/mol), and Apigenin (-4.64 kcal/mol), to have a better binding affinity to target protein compared to the control drug, Metformin (-2.01 kcal/mol). Subsequent molecular dynamics simulations evaluated the stability of Stenocereol, Luteolin, and Metformin complexes for 200 nanoseconds, analysing RMSD, RMSF, RG, SASA, PCA, FEL, and MM-PBSA parameters. Results indicated Stenocereol's strong binding affinity with Omentin-1, suggesting its potential as a potent therapeutic agent for T2DM management. These findings lay the groundwork for further experimental validation and drug discovery endeavours.
2型糖尿病（T2DM）在全球范围内引发了重大的健康问题，促使人们寻找创新的治疗策略。药用植物中的植物化学物质，特别是罗勒（圣罗勒），因其在T2DM管理中的潜力而受到关注。对植物性治疗方法的关注度增加，源于其被认为的安全性、较低的不良反应风险以及它们提供的多种生物活性分子，这些分子可以针对T2DM中涉及的多种途径。计算技术探索了罗勒植物化学物质与人类网膜素-1（一种潜在的T2DM靶点）之间的结合相互作用。ADMET评估和靶向对接确定了先导化合物：木犀草素（-4.84千卡/摩尔）、羟基积雪草苷（-4.12千卡/摩尔）、熊果酸（-5.91千卡/摩尔）、窄叶鞘蕊醇（-5.59千卡/摩尔）和芹菜素（-4.64千卡/摩尔），与对照药物二甲双胍（-2.01千卡/摩尔）相比，它们与靶蛋白具有更好的结合亲和力。随后的分子动力学模拟在200纳秒内评估了窄叶鞘蕊醇、木犀草素和二甲双胍复合物的稳定性，分析了均方根偏差（RMSD）、均方根波动（RMSF）、回旋半径（RG）、溶剂可及表面积（SASA）、主成分分析（PCA）、自由能景观（FEL）和分子力学/泊松-玻尔兹曼表面面积（MM-PBSA）参数。结果表明窄叶鞘蕊醇与网膜素-1具有很强的结合亲和力，表明其作为T2DM管理有效治疗剂的潜力。这些发现为进一步的实验验证和药物发现努力奠定了基础。
