Devaraji Mahalakshmi, Ravikumar Lokeshvar
Department of Pharmaceutical Chemistry, Saveetha College of Pharmacy, Saveetha Institute of Medical and Technical Sciences, Chennai, IND.
Department of Pharmacology, Saveetha College of Pharmacy, Saveetha Institute of Medical and Technical Sciences, Chennai, IND.
Cureus. 2024 Sep 17;16(9):e69576. doi: 10.7759/cureus.69576. eCollection 2024 Sep.
The COVID-19 coronavirus, also known as the acute respiratory syndrome coronavirus, emerged as a significant global health concern. First identified in Wuhan, China, in December 2019, the virus rapidly spread to over 187 countries due to its high transmissibility. Until an effective treatment or vaccine is developed, preventive measures remain the only mandatory strategy to curb person-to-person transmission.
The study aimed to explore potential therapeutic options for COVID-19 by repurposing existing drugs. Specifically, the objective was to evaluate a library of clinically approved or investigational antiviral compounds through docking studies to identify candidates with high binding affinity to COVID-19 proteins.
The study employed molecular docking techniques using the Maestro interface (Schrodinger Suite, LLC, NY) to assess the interaction of selected compounds with various COVID-19 protein targets. A total of 15 compounds were analyzed for their binding potential to multiple forms of the virus's proteins.
The docking studies revealed that several compounds, particularly HIV protease inhibitors and RNA-dependent RNA polymerase inhibitors, demonstrated strong binding affinities to key COVID-19 enzymes. These interactions suggest their potential as therapeutic candidates for COVID-19 treatment.
The findings from this drug repurposing study highlight the potential of certain existing antiviral agents in the treatment of COVID-19. The identified compounds could serve as promising candidates for further investigation in the ongoing battle against the coronavirus pandemic.
2019冠状病毒病（COVID-19）冠状病毒，也被称为急性呼吸综合征冠状病毒，已成为全球重大的健康问题。该病毒于2019年12月在中国武汉首次被发现，由于其高传播性，迅速传播到超过187个国家。在开发出有效的治疗方法或疫苗之前，预防措施仍然是遏制人际传播的唯一强制性策略。
本研究旨在通过重新利用现有药物探索COVID-19的潜在治疗方案。具体而言，目标是通过对接研究评估一系列临床批准或正在研究的抗病毒化合物库，以确定与COVID-19蛋白具有高结合亲和力的候选药物。
本研究采用分子对接技术，利用Maestro界面（纽约Schrodinger Suite有限责任公司）评估所选化合物与各种COVID-19蛋白靶点的相互作用。共分析了15种化合物与病毒蛋白多种形式的结合潜力。
对接研究表明，几种化合物，特别是HIV蛋白酶抑制剂和RNA依赖性RNA聚合酶抑制剂，对COVID-19关键酶表现出很强的结合亲和力。这些相互作用表明它们作为COVID-19治疗候选药物的潜力。
这项药物重新利用研究的结果突出了某些现有抗病毒药物在治疗COVID-19方面的潜力。所鉴定的化合物有望成为在抗击冠状病毒大流行的持续斗争中进一步研究的有前途的候选药物。
