Pyridine Derivatives as Potential Inhibitors for Coronavirus SARS-CoV-2: A Molecular Docking Study.

IF 2.3 Q3 BIOCHEMICAL RESEARCH METHODS Bioinformatics and Biology Insights Pub Date : 2023-01-01 DOI:10.1177/11779322221146651

Kamaraj Karthick, Kalaiyar Swarnalatha

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Abstract

Coronavirus SARS-CoV-2, a causative agent for the global epidemic disease COVID-19, which has a highest modality rate. Several initiatives have been undertaken to repurpose current antiviral medications and tested the classic pyridine derivatives (PyDev), which have showed substantial therapeutic potential against a variety of illnesses and also have several biological functions such as, antibacterial, antiviral, and anti-inflammatory. However, limited reports are available for the treatment of Coronavirus SARS-CoV-2 using PyDev. Hence, the possibilities of the best-described PyDev molecules of powerful Coronavirus SARS-CoV-2 inhibitors have been attempted in this investigation. This study primarily focused on blocking four key targets of Coronavirus SARS-CoV-2 proteins. Terpyridine has shown the greatest inhibitory potential (with a binding energy of -8.8 kcal/mol) against all four coronavirus targets. This study results would pave the potential lead medication for Coronavirus SARS-CoV-2 therapeutic strategies.

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吡啶衍生物作为冠状病毒SARS-CoV-2潜在抑制剂的分子对接研究

冠状病毒SARS-CoV-2是全球流行疾病COVID-19的病原体，其致死率最高。已经采取了一些举措来重新利用现有的抗病毒药物，并测试了经典的吡啶衍生物(PyDev)，这些衍生物已经显示出对多种疾病的巨大治疗潜力，并且还具有几种生物功能，如抗菌、抗病毒和抗炎。然而，关于使用PyDev治疗冠状病毒SARS-CoV-2的报道有限。因此，在本研究中尝试了描述最好的强效冠状病毒SARS-CoV-2抑制剂PyDev分子的可能性。本研究主要集中于阻断冠状病毒SARS-CoV-2蛋白的四个关键靶点。三联吡啶对所有四种冠状病毒靶标均显示出最大的抑制潜力(结合能为-8.8 kcal/mol)。该研究结果将为冠状病毒SARS-CoV-2治疗策略的潜在先导药物铺平道路。

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来源期刊

Bioinformatics and Biology Insights BIOCHEMICAL RESEARCH METHODS-

CiteScore

6.80

自引率

1.70%

发文量

审稿时长

8 weeks

期刊介绍： Bioinformatics and Biology Insights is an open access, peer-reviewed journal that considers articles on bioinformatics methods and their applications which must pertain to biological insights. All papers should be easily amenable to biologists and as such help bridge the gap between theories and applications.