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Evaluating the potency of Sulawesi propolis compounds as ACE-2 inhibitors through molecular docking for COVID-19 drug discovery preliminary study
Journal of King Saud University-Science ( IF 3.7 ) Pub Date : 2020-12-30 , DOI: 10.1016/j.jksus.2020.101297
Apriliana Cahya Khayrani 1 , Rafidha Irdiani 1 , Reza Aditama 2 , Diah Kartika Pratami 3 , Kenny Lischer 1, 4 , Mohammad Javed Ansari 5 , Arunachalam Chinnathambi 6 , Sulaiman Ali Alharbi 6 , Hesham S Almoallim 7 , Muhamad Sahlan 1, 4
Affiliation  

Coronavirus disease (COVID-19) is a global pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Up to date, there has been no specific cure to treat the disease. Indonesia is one of the countries that is still fighting to control virus transmission. Yet, at the same time, Indonesia has a rich biodiversity of natural medicinal products that potentially become an alternative cure. Thus, this study examined the potency of a natural medicinal product, Sulawesi propolis compounds produced by Tetragonula sapiens, inhibiting angiotensin-converting activity enzyme-2 (ACE-2), a receptor of SARS-CoV-2 in the human body. In this study, molecular docking was done to analyze the docking scores as the representation of binding affinity and the interaction profiles of propolis compounds toward ACE-2. The results illustrated that by considering the docking score and the presence of interaction with targeted sites, five compounds, namely glyasperin A, broussoflavonol F, sulabiroins A, (2S)-5,7-dihydroxy-4′-methoxy-8-prenylflavanone and isorhamnetin are potential to inhibit the binding of ACE-2 and SARS-CoV-2, with the docking score of −10.8, −9.9, −9.5, −9.3 and −9.2 kcal/mol respectively. The docking scores are considered to be more favorable compared to MLN-4760 as a potent inhibitor.



中文翻译:

通过分子对接评估苏拉威西蜂胶化合物作为 ACE-2 抑制剂的效力,用于 COVID-19 药物发现初步研究

冠状病毒病 (COVID-19) 是由严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 引起的全球大流行病。迄今为止,还没有治疗这种疾病的特效药。印度尼西亚是仍在努力控制病毒传播的国家之一。然而,与此同时,印度尼西亚拥有丰富的天然医药产品生物多样性,有可能成为替代疗法。因此,这项研究检测了一种天然药物产品苏拉威西蜂胶化合物的效力,该化合物由 Tetragonula sapiens 产生,可抑制人体内 SARS-CoV-2 的受体血管紧张素转化活性酶 2 (ACE-2)。在这项研究中,进行了分子对接以分析对接分数作为结合亲和力的表示以及蜂胶化合物对 ACE-2 的相互作用概况。结果表明,通过考虑对接分数和与目标位点相互作用的存在,五种化合物,即 glyasperin A、broussoflavonol F、sulabiroins A、(2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone 和异鼠李素有可能抑制 ACE-2 和 SARS-CoV-2 的结合,对接得分分别为-10.8、-9.9、-9.5、-9.3 和-9.2 kcal/mol。与作为有效抑制剂的 MLN-4760 相比,对接分数被认为更有利。

更新日期:2020-12-30
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