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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M-pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation
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Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M-pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation

机译：估计真菌代谢物，Pyranonigrin A作为使用对接和分子动力学模拟确定的新型SARS-COV-2病毒的潜在主要蛋白酶（M-Pro）抑制剂

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摘要

The novel SARS-CoV-2 is the etiological agent causing the Coronavirus disease 2019 (COVID-19), which continues to become an inevitable pandemic outbreak. Over a short span of time, the structures of therapeutic target proteins for SARS-CoV-2 were identified based on the homology modelled structure of similar SARS-CoV transmission of 2003. Since the onset of the disease, the research community has been looking for a potential drug lead. Out of all the known resolved structures related to SARS-CoV, Main protease (M-pro) is considered an attractive anti-viral drug target on the grounds of its role in viral replication and probable non-interactive competency to bind to any viral host protein. To the best of our knowledge, till date only one compound has been identified and tested in-vivo as a potent inhibitor of M-pro protein, addressed as N3 (PubChem Compound CID: 6323191) and is known to bind irreversibly to M-pro suppressing its activity. Using computational approach, we intend to identify a probable natural fungal metabolite to interact and inhibit M-pro. After screening various small molecules for molecular docking and dynamics simulation, we propose Pyranonigrin A, a secondary fungal metabolite to possess potent inhibitory potential against the Main protease (M-pro) expressed in SARS-CoV-2 virus.
机译：新的SARS-COV-2是导致冠状病毒疾病2019（Covid-19）的病因，该病因仍然成为一个不可避免的大流行爆发。在短时间内，基于2003年类似SARS-COV传输的同源模型结构鉴定了SARS-COV-2的治疗靶蛋白的结构。由于该疾病的发作，研究界一直在寻找潜在的药物铅。除了与SARS-COV相关的已知分辨的结构中，主要蛋白酶（M-Pro）被认为是一种有吸引力的抗病毒药物靶标，其在病毒复制中的作用和可能的非交互能力与任何病毒宿主结合蛋白质。据我们所知，迄今为止仅鉴定出一种化合物作为M-Pro蛋白的有效抑制剂，作为N3（Pubchem Compase CID：6323191），并且已知不可逆地结合M-Pro抑制其活动。使用计算方法，我们打算鉴定可能的天然真菌代谢物以进行相互作用和抑制M-Pro。在筛选各种小分子以进行分子对接和动力学模拟后，我们提出了吡喃酮素A，二级真菌代谢物，以对SARS-COV-2病毒表达的主要蛋白酶（M-Pro）具有有效的抑制潜力。

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