Abstract

Momordica dioica have proven medicinal potential of antidiabetic, antiviral and immune stimulating properties. Flavonoids and triterpenoids from M. dioica were more extensively investigated for antiviral, antidiabetic and immunomodulatory activities. In this present study, we have predicted the reported bioactive flavonoids and triterpenoids of the plant against the SARS-CoV-2 main protease, RNA-dependent RNA polymerase (RdRp), spike protein, angiotensin converting enzyme (ACE-2) receptor and dipeptidyl peptidase (DPP4) receptor through molecular docking and in silico ADME predictions methods. According to the binding affinities, the two triterpenoids, hederagenin and oleanolic acid exhibited the best docking scores with these proteins than the catechin and quercetin with compared to standard remdesivir, favipiravir and hydroxychloroquine. The in vitro protein-drug studies have also showed significant interaction of catechin and quercetin compounds than standard drugs. The in silico binding studies correlated with the in silico binding studies. Further, M. dioica being used as antidiabetic and its metabolite had significant interaction with DDP4, a comorbidity protein involved in aiding the viral entry. Out of all the natural ligands, quercetin was reported relatively good and safe for humans with high gastrointestinal tract permeability and poor blood brain barrier crossing abilities. Hence, M. dioica phytocompounds reflects promising therapeutic properties against SARS-CoV-2 infections under comorbid conditions such as diabetes, cardiovascular disease and kidney disorders.

Communicated by Ramaswamy H. Sarma

摘要

苦瓜已被证明具有抗糖尿病，抗病毒和免疫刺激特性的药用潜力。深入研究了M. dioica的类黄酮和三萜类化合物的抗病毒，抗糖尿病和免疫调节活性。在本研究中，我们预测了已报道的植物针对SARS-CoV-2主蛋白酶，RNA依赖性RNA聚合酶（RdRp），刺突蛋白，血管紧张素转化酶（ACE-2）受体和二肽基的生物活性类黄酮和三萜类化合物。肽酶（DPP4）受体通过分子对接和计算机模拟ADME预测方法。根据结合亲和力，与标准的瑞地昔韦，法维吡韦和羟氯喹相比，两种三萜类化合物，二十碳三烯皂苷和齐墩果酸与儿茶素和槲皮素的对接分数最高。在体外蛋白质药物研究也显示出比标准药物儿茶素和槲皮素化合物显著的相互作用。将在硅片结合与相关研究，在硅片结合研究。此外，M。dioica作为抗糖尿病药，它的代谢产物与DDP4有明显的相互作用，DDP4是一种有助于病毒进入的合并症蛋白。在所有天然配体中，据报道槲皮素对胃肠道通透性高和血脑屏障穿越能力差的人来说相对较好且安全。因此，二叠纪分枝杆菌的植物化合物反映出在诸如糖尿病，心血管疾病和肾脏疾病等合并症下对抗SARS-CoV-2感染的有希望的治疗特性。

由Ramaswamy H.Sarma沟通