Department of Bioanalytical Sciences, Ramnarain Ruia Autonomous College, Mumbai, Maharashtra, India.
Department of Chemistry, School of Arts and Sciences, Vinayaka Mission Research Foundation-Aarupadai Veedu (VMRF-AV) Campus, Chennai, Tamil Nadu, India.
J Biomol Struct Dyn. 2022 Jul;40(11):5175-5188. doi: 10.1080/07391102.2020.1868340. Epub 2021 Jan 11.
have proven medicinal potential of antidiabetic, antiviral and immune stimulating properties. Flavonoids and triterpenoids from 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 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 protein-drug studies have also showed significant interaction of catechin and quercetin compounds than standard drugs. The binding studies correlated with the binding studies. Further, 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, 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.
已经证明具有抗糖尿病、抗病毒和免疫刺激特性的药用潜力。从 中分离出的类黄酮和三萜类化合物因其抗病毒、抗糖尿病和免疫调节活性而得到更广泛的研究。在本研究中，我们通过分子对接和 ADME 预测方法，预测了该植物报道的具有生物活性的类黄酮和三萜类化合物对 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）受体和二肽基肽酶（DPP4）受体的抑制作用。根据结合亲和力，与标准瑞德西韦、法匹拉韦和羟氯喹相比，两种三萜类化合物——齐墩果酸和熊果酸与这些蛋白的结合评分优于儿茶素和槲皮素。蛋白质-药物研究还表明，与标准药物相比，儿茶素和槲皮素化合物具有显著的相互作用。结合研究与 结合研究相关。此外，作为抗糖尿病药物，其代谢物与 DDP4 有显著相互作用，DDP4 是一种与病毒进入有关的共病蛋白。在所有天然配体中，槲皮素被报道对人类具有相对较好的安全性，其胃肠道通透性高，血脑屏障穿透能力差。因此，植物化合物在糖尿病、心血管疾病和肾脏疾病等共病条件下，对 SARS-CoV-2 感染具有有希望的治疗特性。由 Ramaswamy H. Sarma 传达。
