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计算机辅助药物设计在抗流感 A 病毒药物研发中的应用进展。

Recent Advances in Application of Computer-Aided Drug Design in Anti-Influenza A Virus Drug Discovery.

机构信息

Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Sciences, Jilin University, 2699 Qianjin Street, Changchun 130012, China.

出版信息

Int J Mol Sci. 2022 Apr 25;23(9):4738. doi: 10.3390/ijms23094738.

Abstract

Influenza A is an acute respiratory infectious disease caused by the influenza A virus, which seriously threatens global human health and causes substantial economic losses every year. With the emergence of new viral strains, anti-influenza drugs remain the most effective treatment for influenza A. Research on traditional, innovative small-molecule drugs faces many challenges, while computer-aided drug design (CADD) offers opportunities for the rapid and effective development of innovative drugs. This literature review describes the general process of CADD, the viral proteins that play an essential role in the life cycle of the influenza A virus and can be used as therapeutic targets for anti-influenza drugs, and examples of drug screening of viral target proteins by applying the CADD approach. Finally, the main limitations of current CADD strategies in anti-influenza drug discovery and the field's future directions are discussed.

摘要

甲型流感是由甲型流感病毒引起的急性呼吸道传染病,严重威胁全球人类健康,每年造成巨大的经济损失。随着新病毒株的出现,抗流感药物仍然是治疗甲型流感的最有效方法。传统的、创新的小分子药物的研究面临着许多挑战,而计算机辅助药物设计(CADD)为创新药物的快速有效开发提供了机会。本文综述了 CADD 的一般流程、在甲型流感病毒生命周期中起关键作用且可作为抗流感药物治疗靶点的病毒蛋白,以及应用 CADD 方法筛选病毒靶蛋白药物的实例。最后,讨论了当前 CADD 策略在抗流感药物发现中的主要局限性和该领域的未来方向。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fbe/9105300/2c1b4e0d1ccc/ijms-23-04738-g003.jpg

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