Department of Pharmacy, School of Chemical Sciences & Pharmacy, Central University of Rajasthan, Ajmer, 301817, India.
Bhupal Nobles' College of Pharmacy, Bhupal Nobles' University, Udaipur, 313001, India.
J Mol Model. 2022 Feb 28;28(3):73. doi: 10.1007/s00894-022-05060-8.
Vegetables, fruits, and spices have a pivotal role in maintaining the metabolism and have diversified health welfares. The food products have medicinal values (Medifood) and benefitted prophylactically and simultaneously; health experts recommend them due to their synergistic effect on medicine. Therefore, research thrusts have developed medifood and counted in the field of pharma-nutrition. Type II diabetes mellitus is one of the foremost progressive metabolic disorders, which affects several millions of people around the globe due to ignorance of food habits. Improvement in lifestyle and intake of habitual food may improve the diabetic conditions. In the present study, we performed in silico studies of fatty acids on the free fatty acid 1 receptor to identify fatty acids readily available in daily food content. Additionally, molecular dynamic simulation study to recognize the dynamic behavior of protein-fatty acid complex. The in silico results suggest that 04 fatty acids may be promising in which behenic acid was most potential and showed binding energy of - 110.857 kcal/mol. The stability of the protein-ligand complex is confirm in simulation studies, with occupancy of 95% and 84%, respectively. Behenic acid is present in different parts of the Moringa tree and may serve as medifood in type II diabetes mellitus.
蔬菜、水果和香料在维持新陈代谢方面起着关键作用，具有多样化的健康福利。这些食品具有药用价值（Medifood），具有预防和同时治疗的双重功效；由于它们对药物具有协同作用，健康专家推荐使用它们。因此，研究重点已经开发出了 Medifood，并将其纳入了营养药理学领域。2 型糖尿病是最主要的进行性代谢紊乱之一，由于对饮食习惯的无知，影响了全球数百万人。改善生活方式和摄入习惯性食物可能会改善糖尿病状况。在本研究中，我们对游离脂肪酸 1 受体上的脂肪酸进行了计算机模拟研究，以确定日常食物中容易获得的脂肪酸。此外，还进行了分子动力学模拟研究，以识别蛋白质-脂肪酸复合物的动态行为。计算机模拟结果表明，04 种脂肪酸可能具有潜力，其中芥酸最具潜力，表现出-110.857 kcal/mol 的结合能。在模拟研究中证实了蛋白质-配体复合物的稳定性，分别为 95%和 84%的占有率。芥酸存在于辣木树的不同部位，可能作为 2 型糖尿病的 Medifood。
