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香豆素的研究:水飞蓟宾作为严重急性呼吸综合征冠状病毒2(SARS-CoV-2)变体刺突蛋白的潜在抑制剂

Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants.

作者信息

Katuwal Saurav, Upadhyaya Siddha Raj, Marahatha Rishab, Shrestha Asmita, Regmi Bishnu P, Khadayat Karan, Basnet Saroj, Basnyat Ram Chandra, Parajuli Niranjan

机构信息

Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal.

Department of Chemistry, Florida Agricultural and Mechanical University, Tallahassee, FL 32307, USA.

出版信息

J Trop Med. 2023 Feb 6;2023:4771745. doi: 10.1155/2023/4771745. eCollection 2023.

Abstract

Despite the rigorous global efforts to control SARS-CoV-2 transmission, it continues to pose a serious threat to humans with the frequent emergence of new variants. Thus, robust therapeutics to combat the virus are a desperate need. The SARS-CoV-2 spike (S) protein is an important target protein as it mediates the entry of the virus inside the host cells, which is initiated by the binding of the receptor-binding domain (RBD) to its cognate receptor, angiotensin-converting enzyme 2 (ACE-2). Herein, the inhibition potential of several naturally occurring coumarins was investigated against the spike proteins of SARS-CoV-2 variants using computational approaches. Molecular docking studies revealed 26 coumarins with better binding energies than the reference ligands, molnupiravir and ceftazidime, against the S-RBD of the omicron variant. The top 10 best-docked coumarins were further analyzed to understand their binding interactions against the spike proteins of other variants (wild-type, Alpha, Beta, Gamma, and Delta), and these studies also demonstrated decent binding energies. Physicochemical, QSAR, and pharmacokinetics analyses of the coumarins revealed wedelolactone as the best inhibitor of the spike protein with ideal Lipinski's drug-likeness and optimal ADMET properties. Furthermore, coarse-grained molecular dynamics (MD) simulation studies of spike protein-wedelolactone complexes validated the stable binding of wedelolactone in the respective binding pockets. As an outcome, wedelolactone could be utilized to develop a potent drug candidate against COVID-19 by blocking the viral entry into the host cell.

摘要

尽管全球为控制SARS-CoV-2传播做出了严格努力,但随着新变种的频繁出现,它继续对人类构成严重威胁。因此,迫切需要强大的抗病毒治疗方法。SARS-CoV-2刺突(S)蛋白是一个重要的靶蛋白,因为它介导病毒进入宿主细胞,这一过程由受体结合域(RBD)与其同源受体血管紧张素转换酶2(ACE-2)结合引发。在此,使用计算方法研究了几种天然香豆素对SARS-CoV-2变种刺突蛋白的抑制潜力。分子对接研究表明,26种香豆素与参考配体莫努匹拉韦和头孢他啶相比,对奥密克戎变种的S-RBD具有更好的结合能。对排名前十的最佳对接香豆素进行了进一步分析,以了解它们与其他变种(野生型、阿尔法、贝塔、伽马和德尔塔)刺突蛋白的结合相互作用,这些研究也显示出了不错的结合能。香豆素的物理化学、定量构效关系和药代动力学分析表明,水飞蓟宾是刺突蛋白的最佳抑制剂,具有理想的类药性质和最佳的药物代谢动力学性质。此外,刺突蛋白-水飞蓟宾复合物的粗粒度分子动力学(MD)模拟研究验证了水飞蓟宾在各自结合口袋中的稳定结合。因此,水飞蓟宾可用于开发一种有效的抗COVID-19候选药物,通过阻断病毒进入宿主细胞。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1aff/11390206/7ef9e7f7707b/JTM2023-4771745.001.jpg

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