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首页> 美国卫生研究院文献>Saudi Journal of Biological Sciences >Synthesis of novel coumarin analogues: Investigation of molecular docking interaction of SARS-CoV-2 proteins with natural and synthetic coumarin analogues and their pharmacokinetics studies
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Synthesis of novel coumarin analogues: Investigation of molecular docking interaction of SARS-CoV-2 proteins with natural and synthetic coumarin analogues and their pharmacokinetics studies

机译：新型香豆素类似物的合成：SARS-COV-2蛋白与天然合成香豆素类似物及其药代动力学研究的分子对照相互作用的研究及其药代动力学研究

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The severe acute respiratory syndrome coronavirus, identified as SARS-CoV-2, initially established in Wuhan, China at the end of 2019, affects respiratory infections known as COVID-19. In an extraordinary manner, COVID-19 is affecting human life and has transformed a global public health issue into a crisis. Natural products are already recognized owing to the massive advantageous window and efficient antioxidant, antiviral immunomodulatory, and anti-inflammatory belongings. Additionally, the object of the present study was to demonstrate the inhibitory potential of the natural products coumarins and its analogues alongside SARS coronavirus. The present work, focuses on the synthesis of new coumarin analogues and characterized by FT-IR, 1H and 13C NMR, elemental analyses, and mass spectra. The recently synthesised compounds were projected conceptual association for COVID-19 protease and also to explore in anticipation if this protein will help target protease inhibitor drugs such as Calanolide A, Cardatolide A, Collinin, Inophyllum A, Mesuol, Isomesuol, Pteryxin, Rutamarin, Seselin and Suksdorin. The natural coumarin analogues docking scores were compared to standard Hydroxychloroquine. While the 3D module of SARS coronavirus main protease was predicted with the SWISS MODEL web server, as well as biochemical interaction tests were performed with the AutoDock Vina tool between the target protein with ligands. This research further showed that all the protease inhibitors accessed the target protein with negative dock energy. Molecular docking studies found that the natural coumarin analogue Inophyllum A showed an exceptional potential for inhibition with a binding energy of −8.4 kcal/mol. The synthetic coumarin analogues 1m and 1p both demonstrated a similar binding energy, inhibition potential of −7.9 kcal / mol as opposed to hydroxychloroquine and co-crystallized ligand alpha-ketoamide with binding energy values of −5.8 and −6.6 kcal / mol. All compounds evaluated were known as drug-like in nature, passing Lipinski's “Law of 5” with 0 violations except for alpha-ketoamide, passing Lipinski's “Rule of 5” with 1 violation (MW > 500). The inhibitor binding in silico research thus offers a structural understanding of COVID-19 and molecular interactions across the known protease inhibitors centred on the findings of the multiple sequence alliance.
机译：鉴定为SARS-COV-2的严重急性呼吸综合征冠状病毒，其在2019年底武汉最初成立，影响了称为Covid-19的呼吸道感染。以非凡的方式，Covid-19正在影响人类生活，并将全球公共卫生问题转化为危机。由于巨大的有利窗口和高效的抗氧化，抗病毒药物免疫调节和抗炎物品，已经认识到天然产品。此外，本研究的目的是展示天然产物香豆素的抑制潜力及其与SARS冠状病毒的类似物。本作本作，侧重于新香豆素类似物的合成，其特征在于FT-IR，1H和13C NMR，元素分析和质谱。最近合成的化合物是预计Covid-19蛋白酶的概念协会，如果该蛋白质有助于靶蛋白酶A，Carkatolide A，Collinin，inophyllum A，Mesuol，Isomesuol，Pteryxin，Rutamarin，SeseLin，则探讨预期和suksdorin。将天然香豆素类似物对接得分与标准羟基氯喹进行比较。虽然使用瑞士模型Web服务器预测SARS冠状病毒的3D模块，但在用配体之间使用Autodock Vina工具进行生化相互作用试验。本研究进一步表明，所有蛋白酶抑制剂都可以使用负码头能量进入靶蛋白。分子对接研究发现，天然香豆素类似物Anophlum A显示出抑制的卓越潜力，其结合能量为-8.4kcal / mol。合成香豆素类似物1M和1P都证明了类似的结合能量，-7.9kcal / mol的抑制电位，而不是羟基氯喹和共结晶的配体α-酮酰胺，其结合能量值为-5.8和-6.6 kcal / mol。所有评价的化合物都被称为药物状，通过Lipinski的“5”，除了α-酮酰胺外，通过Lipinski的“5”，1违规（MW> 500）。因此，硅研究中的抑制剂结合因此提供了对在多序联盟的发现的已知蛋白酶抑制剂上的Covid-19和分子相互作用的结构理解。

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