Co-crystallization and structure determination: An effective direction for anti-SARS-CoV-2 drug discovery.
| Autor: | Wang Z; Key Laboratory of Green Natural Products and Pharmaceutical Intermediates in Colleges and Universities of Shandong Province, School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, PR China.; School of Pharmaceutical Sciences, Tsinghua University, Beijing 100084, PR China., Yang L; School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, PR China., Zhao XE; Key Laboratory of Green Natural Products and Pharmaceutical Intermediates in Colleges and Universities of Shandong Province, School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, PR China. |
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| Jazyk: | angličtina |
| Zdroj: | Computational and structural biotechnology journal [Comput Struct Biotechnol J] 2021; Vol. 19, pp. 4684-4701. Date of Electronic Publication: 2021 Aug 19. |
| DOI: | 10.1016/j.csbj.2021.08.029 |
| Abstrakt: | Safer and more-effective drugs are urgently needed to counter infections with the highly pathogenic SARS-CoV-2, cause of the COVID-19 pandemic. Identification of efficient inhibitors to treat and prevent SARS-CoV-2 infection is a predominant focus. Encouragingly, using X-ray crystal structures of therapeutically relevant drug targets (PL pro , M pro , RdRp, and S glycoprotein) offers a valuable direction for anti-SARS-CoV-2 drug discovery and lead optimization through direct visualization of interactions. Computational analyses based primarily on MMPBSA calculations have also been proposed for assessing the binding stability of biomolecular structures involving the ligand and receptor. In this study, we focused on state-of-the-art X-ray co-crystal structures of the abovementioned targets complexed with newly identified small-molecule inhibitors (natural products, FDA-approved drugs, candidate drugs, and their analogues) with the assistance of computational analyses to support the precision design and screening of anti-SARS-CoV-2 drugs. Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. (© 2021 The Author(s).) |
| Databáze: | MEDLINE |
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