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某属生物活性生物碱:利用分子建模对其抗菌及潜在的 SARS-CoV-2 抑制活性进行机理阐释

Bioactive Alkaloids from Genus : Mechanistic Interpretation of Their Antimicrobial and Potential SARS-CoV-2 Inhibitory Activity Using Molecular Modelling.

作者信息

Youssef Fadia S, Alshammari Elham, Ashour Mohamed L

机构信息

Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, Cairo 11566, Egypt.

Department of Pharmacy Practice, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh 84428, Saudi Arabia.

出版信息

Int J Mol Sci. 2021 Feb 13;22(4):1866. doi: 10.3390/ijms22041866.

DOI:10.3390/ijms22041866
PMID:33668523
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7918500/
Abstract

Genus represents a widely spread genus of fungi that is highly popular for possessing potent medicinal potential comprising mainly antimicrobial, cytotoxic and antioxidant properties. They are highly attributed to its richness by alkaloids, terpenes, steroids and polyketons. This review aimed to comprehensively explore the diverse alkaloids isolated and identified from different species of genus that were found to be associated with different marine organisms regarding their chemistry and biology. Around 174 alkaloid metabolites were reported, 66 of which showed important biological activities with respect to the tested biological activities mainly comprising antiviral, antibacterial, antifungal, cytotoxic, antioxidant and antifouling activities. Besides, in silico studies on different microbial proteins comprising DNA-gyrase, topoisomerase IV, dihydrofolate reductase, transcriptional regulator TcaR (protein), and aminoglycoside nucleotidyl transferase were done for sixteen alkaloids that showed anti-infective potential for better mechanistic interpretation of their probable mode of action. The inhibitory potential of compounds vs. Angiotensin-Converting Enzyme 2 (ACE2) as an important therapeutic target combating COVID-19 infection and its complication was also examined using molecular docking. Fumigatoside E showed the best fitting within the active sites of all the examined proteins. Thus, species isolated from marine organisms could afford bioactive entities combating infectious diseases.

摘要

[属名]是一种广泛分布的真菌属,因其具有强大的药用潜力而广受欢迎,主要包括抗菌、细胞毒性和抗氧化特性。它们的丰富性高度归因于生物碱、萜类、类固醇和聚酮类化合物。本综述旨在全面探索从[属名]不同物种中分离和鉴定出的各种生物碱,这些生物碱被发现与不同海洋生物在化学和生物学方面存在关联。据报道,大约有174种生物碱代谢产物,其中66种在测试的生物活性方面表现出重要的生物活性,主要包括抗病毒、抗菌、抗真菌、细胞毒性、抗氧化和防污活性。此外,针对16种具有抗感染潜力的生物碱,对包括DNA旋转酶、拓扑异构酶IV、二氢叶酸还原酶、转录调节因子TcaR(蛋白质)和氨基糖苷核苷酸转移酶在内的不同微生物蛋白质进行了计算机模拟研究,以更好地从机制上解释它们可能的作用方式。还使用分子对接研究了化合物对血管紧张素转换酶2(ACE2)的抑制潜力,ACE2是对抗COVID-19感染及其并发症的重要治疗靶点。烟曲霉糖苷E在所有检测蛋白质的活性位点内显示出最佳拟合。因此,从海洋生物中分离出的[属名]物种可以提供对抗传染病的生物活性物质。

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