Abstract：
Obesity and diabetes are commonly associated with one another and represent a significant global health issue, with a recent surge in disease incidence. Nigella sativa, also known as black cumin, is believed to possess several health benefits, including anti-diabetic, anticancer, antioxidant, antimicrobial, and anti-obesity properties. In this study, we aimed to identify the active compounds derived from N. sativa, which can potentially inhibit key protein targets and signaling pathways associated with diabesity treatment. We employed an exhaustive in silico search, which led to the identification of 22 potential compounds. Out of these, only five hits were found to be non-toxic, including Arabic and ascorbic acids, dihydrocodeine, catechin, and kaempferol. Our analysis revealed that these hits were associated with genes such as AKT1, IL6, SRC, and EGFR. Finally, we conducted molecular docking and molecular dynamics simulations, which identified kaempferol as the best binder for AKT1 in comparison to the reference molecule. Overall, our in silico integrated pipeline provides a useful approach to identify non-toxic phytocompounds as promising drug candidates to treat diabetes and obesity.Communicated by Ramaswamy H. Sarma.
摘要：
肥胖和糖尿病通常相互关联，是一个重要的全球健康问题。最近疾病发病率激增。Nigellasativa,也被称为黑孜然，被认为具有多种健康益处，包括抗糖尿病药,抗癌，抗氧化剂，抗菌，和抗肥胖特性。在这项研究中,我们的目的是鉴定来自苜蓿的活性化合物，这可能会抑制与糖尿病治疗相关的关键蛋白靶点和信号通路。我们进行了详尽的计算机搜索，这导致了22种潜在化合物的鉴定。在这些中，只有五次被发现是无毒的，包括阿拉伯和抗坏血酸，双氢可待因,儿茶素,还有山奈酚.我们的分析表明，这些命中与AKT1，IL6，SRC，EGFR。最后,我们进行了分子对接和分子动力学模拟，与参考分子相比，确定山奈酚是AKT1的最佳结合剂。总的来说,我们的计算机集成管道提供了一种有用的方法来确定无毒的植物化合物作为治疗糖尿病和肥胖症的有希望的候选药物。由RamaswamyH.Sarma沟通。
