Department of Analytical Chemistry and Physical Chemistry, Group of Theoretical Chemistry (GQT), Science Center, Federal University of Ceará, Fortaleza, CE, 60.455-760, Brazil.
School of Pharmacy, Laboratory of Bioprospection in Antimicrobial Molecules (LABIMAN), Federal University of Ceara, Fortaleza, CE, Brazil; Christus University Center (UNICHRISTUS), Fortaleza, CE, Brazil; Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.
Microb Pathog. 2020 Nov;148:104365. doi: 10.1016/j.micpath.2020.104365. Epub 2020 Jun 30.
Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.
冠状病毒（COVID-19）是一种包膜 RNA 病毒，广泛存在于人类中，世界卫生组织现已宣布其为全球大流行。因此，迫切需要开发针对这种疾病的有效治疗方法和疫苗。在这种情况下，本研究旨在通过 SARS-CoV-2 主要蛋白酶（M-pro）蛋白的对接模型，从具有治疗 COVID-19 适应证的药物（阿奇霉素、巴瑞替尼和羟氯喹）和结构相似的药物（氯喹、氯喹啉和鲁索利替尼）中评估药物的分子相互作用。结果表明，所有抑制剂都与相同的酶结合位点结合，更具体地说是与 SARS-CoV-2 主要蛋白酶的 III 结构域结合。因此，本研究允许提出联合使用巴瑞替尼和氯喹啉与阿奇霉素；然而，这些计算机模拟只是开发抗病毒分子的新项目的初步步骤。
