Pará/Conceição do Araguaia Campus, Federal Institute of Education, Science and Technology, Conceição do Araguaia, Brazil.
Piauí/Picos Campus, Federal Institute of Education, Science and Technology, Picos, Brazil.
J Biomol Struct Dyn. 2021 Aug;39(13):4610-4617. doi: 10.1080/07391102.2020.1778538. Epub 2020 Jun 22.
Statistics show alarming numbers of infected and killed in the world, caused by the Covid-19 pandemic, which still doesn't have a specific treatment and effective in combating all efforts to seek treatments and medications against this disease. Natural products are of relevant interest in the search for new drugs. Thus, Buriti oil () is a natural product extracted from the fruit of the palm and is quite common in the legal Amazon region, Brazil. In the present work, the anti-Covid-19 biological activity of some constituents of Buriti oil was investigated using methods of Molecular Docking and Molecular Dynamics Simulations. The main results of Molecular Docking revealed favorable interaction energies in the formation of the 2GTB peptidase complex (main peptidase of SARS-CoV) with the 13-cis-β-carotene ligands (ΔG = -10.23Kcal mol), 9-cis -β-carotene (ΔG = -9.82Kcal mol), and α-carotene (ΔG = -8.34Kcal mol). Molecular Dynamics simulations demonstrated considerable interaction for these ligands with emphasis on α-carotene. Such theoretical results encourage and enable a direction for experimental studies and , essential in the development of new drugs with enzymatic inhibitory action for Covid-19.Communicated by Ramaswamy H. Sarma.
统计数据显示，由新冠疫情引起的世界范围内感染和死亡人数令人震惊，目前仍然没有针对这种疾病的特定治疗方法和有效的治疗方法。天然产物在寻找新药方面具有重要意义。因此，伯利兹油是从棕榈果中提取的天然产物，在巴西合法的亚马逊地区相当常见。在目前的工作中，使用分子对接和分子动力学模拟方法研究了伯利兹油的一些成分的抗新冠病毒生物学活性。分子对接的主要结果表明，在与 2GTB 肽酶复合物（SARS-CoV 的主要肽酶）形成复合物时，13-顺式-β-胡萝卜素配体（ΔG = -10.23Kcal mol）、9-顺式-β-胡萝卜素（ΔG = -9.82Kcal mol）和α-胡萝卜素（ΔG = -8.34Kcal mol）具有有利的相互作用能。分子动力学模拟表明，这些配体与α-胡萝卜素之间存在相当大的相互作用。这些理论结果为实验研究提供了方向和动力，对于开发具有抑制新冠病毒酶活性的新药至关重要。由 Ramaswamy H. Sarma 传达。
