The main protease (Mpro) of SARS-CoV-2 is an essential enzyme that plays a critical part in the virus's life cycle, making it a significant target for developing antiviral drugs. The inhibition of SARS-CoV-2 Mpro has emerged as a promising approach for developing therapeutic agents to treat COVID-19. This review explores the structure of the Mpro protein and analyzes the progress made in understanding protein-ligand interactions of Mpro inhibitors. It focuses on binding kinetics, origin, and the chemical structure of these inhibitors. The review provides an in-depth analysis of recent clinical trials involving covalent and non-covalent inhibitors and emerging dual inhibitors targeting SARS-CoV-2 Mpro. By integrating findings from the literature and ongoing clinical trials, this review captures the current state of research into Mpro inhibitors, offering a comprehensive understanding of challenges and directions in their future development as anti-coronavirus agents. This information provides new insights and inspiration for medicinal chemists, paving the way for developing more effective Mpro inhibitors as novel COVID-19 therapies.
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http://dx.doi.org/10.3390/biom14070797 | DOI Listing |
Int J Mol Sci
December 2024
Department of Biosciences and Bioinformatics, School of Science, Xi'an Jiaotong-Liverpool University, 111 Ren'ai Road, Suzhou 215123, China.
The SARS-CoV-2 main protease (Mpro, also known as 3CLpro) is a key target for antiviral therapy due to its critical role in viral replication and maturation. This study investigated the inhibitory effects of Bofutrelvir, Nirmatrelvir, and Selinexor on 3CLpro through molecular docking, molecular dynamics (MD) simulations, and free energy calculations. Nirmatrelvir exhibited the strongest binding affinity across docking tools (AutoDock Vina: -8.
View Article and Find Full Text PDFCurr Pharm Des
January 2025
Department of Pharmaceutical Sciences, Faculty of Pharmacy, The University of Jordan, P.O Box 13140, Amman 11942, Jordan.
Introduction: The emergence of SARS-CoV-2 and the COVID-19 pandemic highlighted the urgent need for novel antiviral therapies. The main protease (Mpro) of SARS-CoV-2 is a key enzyme in viral replication and a promising therapeutic target.
Methods: This study employed virtual screening approaches to identify potential Mpro inhibitors, leveraging both structure- and ligand-based methods.
Eur J Med Chem
December 2024
Department of Neurology, Laboratory of Neuro-system and Multimorbidity, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, Sichuan University, Chengdu, 610041, Sichuan, China. Electronic address:
Covalent inhibitors provide persistent inhibition while maintaining excellent selectivity and efficacy by creating stable covalent connections with specific amino acids in target proteins. This technique enables the precise inhibition of previously undruggable targets, lowering the frequency of administration and potentially bypassing drug resistance. Because of these advantages, covalent inhibitors have tremendous potential in treating cancer, inflammation, and infectious illnesses, making them extremely important in modern pharmacological research.
View Article and Find Full Text PDFJ Pharm Biomed Anal
December 2024
Beijing Research Institute of Chinese Medicine, Beijing University of Chinese Medicine, Beijing, China. Electronic address:
Qingwen Zhike prescription (QWZK), a traditional Chinese medicine (TCM) hospital prescription developed in response to the corona virus disease 2019 (COVID-19) pandemic, has demonstrated efficacy in clinical practice. Nevertheless, its specific antiviral components and mechanisms of action remain unclear. This study screened the antiviral compounds against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) from Qingwen Zhike prescription and explored the underlying mechanism through chemical composition analysis, serum and lung exposure profiles analysis, high-throughput screening, and transmission electron microscopy (TEM) observation.
View Article and Find Full Text PDFNat Prod Bioprospect
January 2025
Hubei Key Laboratory of Natural Medicinal Chemistry and Resource Evaluation, School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, People's Republic of China.
In the twenty-first century, we have witnessed multiple coronavirus pandemics. Despite declining SARS-CoV-2 cases, continued research remains vital. We report the discovery of sydowiol B, a natural product, as a dual inhibitor of SARS-CoV-2 main protease (Mpro) and papain-like protease (PLpro).
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