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Potential therapeutic target identification in the novel 2019 coronavirus: insight from homology modeling and blind docking study
Egyptian Journal of Medical Human Genetics Pub Date : 2020-10-02 , DOI: 10.1186/s43042-020-00081-5
Olanrewaju Ayodeji Durojaye , Talifhani Mushiana , Henrietta Onyinye Uzoeto , Samuel Cosmas , Victor Malachy Udowo , Abayomi Gaius Osotuyi , Glory Omini Ibiang , Miapeh Kous Gonlepa

The 2019-nCoV which is regarded as a novel coronavirus is a positive-sense single-stranded RNA virus. It is infectious to humans and is the cause of the ongoing coronavirus outbreak which has elicited an emergency in public health and a call for immediate international concern has been linked to it. The coronavirus main proteinase which is also known as the 3C-like protease (3CLpro) is a very important protein in all coronaviruses for the role it plays in the replication of the virus and the proteolytic processing of the viral polyproteins. The resultant cytotoxic effect which is a product of consistent viral replication and proteolytic processing of polyproteins can be greatly reduced through the inhibition of the viral main proteinase activities. This makes the 3C-like protease of the coronavirus a potential and promising target for therapeutic agents against the viral infection. This study describes the detailed computational process by which the 2019-nCoV main proteinase coding sequence was mapped out from the viral full genome, translated and the resultant amino acid sequence used in modeling the protein 3D structure. Comparative physiochemical studies were carried out on the resultant target protein and its template while selected HIV protease inhibitors were docked against the protein binding sites which contained no co-crystallized ligand. In line with results from this study which has shown great consistency with other scientific findings on coronaviruses, we recommend the administration of the selected HIV protease inhibitors as first-line therapeutic agents for the treatment of the current coronavirus epidemic.

中文翻译:

新型 2019 冠状病毒的潜在治疗靶点识别:同源建模和盲对接研究的见解

被视为新型冠状病毒的 2019-nCoV 是一种正链单链 RNA 病毒。它对人类具有传染性,并且是持续爆发的冠状病毒爆发的原因,该爆发引发了公共卫生紧急情况,并与立即引起国际关注的呼吁有关。冠状病毒主要蛋白酶,也称为 3C 样蛋白酶 (3CLpro),是所有冠状病毒中非常重要的蛋白质,因为它在病毒复制和病毒多蛋白的蛋白水解加工中发挥作用。通过抑制病毒主要蛋白酶活性,可以大大降低作为一致病毒复制和多蛋白蛋白水解加工产物的细胞毒性作用。这使得冠状病毒的 3C 样蛋白酶成为针对病毒感染的治疗剂的潜在和有希望的靶点。本研究描述了详细的计算过程,通过该过程从病毒全基因组中绘制出 2019-nCoV 主要蛋白酶编码序列、翻译并将所得氨基酸序列用于蛋白质 3D 结构建模。对所得靶蛋白及其模板进行了比较理化研究,同时选定的 HIV 蛋白酶抑制剂与不含共结晶配体的蛋白质结合位点对接。与这项研究的结果一致,该研究结果与冠状病毒的其他科学发现非常一致,
更新日期:2020-10-02
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