Farhan Muthanna Saadi
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Baghdad, Baghdad, Iraq.
J Med Life. 2024 Sep;17(9):840-847. doi: 10.25122/jml-2023-0335.
Acyclovir is an established antiviral agent. The global emergence of the coronavirus disease 2019 (COVID-19) pandemic brought forth the necessity to investigate potential therapeutic attributes of existing drugs, including acyclovir, to combat this novel virus. The primary focus of this research was to assess the theoretical bioactivities of acyclovir derivatives and to evaluate their molecular docking capacities, thereby determining their prospective application in treating COVID-19. A set of 22 ligand molecules derived from acyclovir were carefully selected for this study. Using the one-click docking technique, these derivatives underwent molecular interactions with specific proteins sourced from the Protein Data Bank, identified by IDs 1R4L, 1S49, 1AJ6, and 1PVG. The molecular docking analysis revealed that acyclovir derivatives no. 3, 5, 8, and 14 displayed the highest docking scores and could be potential candidates as therapeutic agents against COVID-19 based on these scores. Further experimental validations are essential to establish their efficacy in clinical settings.
阿昔洛韦是一种公认的抗病毒药物。2019年冠状病毒病（COVID-19）大流行在全球出现，使得有必要研究包括阿昔洛韦在内的现有药物对抗这种新型病毒的潜在治疗特性。本研究的主要重点是评估阿昔洛韦衍生物的理论生物活性，并评估其分子对接能力，从而确定它们在治疗COVID-19方面的潜在应用。本研究精心挑选了一组22种源自阿昔洛韦的配体分子。使用一键对接技术，这些衍生物与从蛋白质数据库中获取的特定蛋白质进行分子相互作用，这些蛋白质的ID分别为1R4L、1S49、1AJ6和1PVG。分子对接分析表明，3号、5号、8号和14号阿昔洛韦衍生物显示出最高的对接分数，基于这些分数，它们可能是抗COVID-19治疗药物的潜在候选物。进一步的实验验证对于确定它们在临床环境中的疗效至关重要。
