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Computational molecular interaction between SARS-CoV-2 main protease and theaflavin digallate using free energy perturbation and molecular dynamics

Our objective was to identify the molecule which can inhibit SARS-CoV-2 main protease and can be easily procured. Natural products may provide such molecules and can supplement the current custom chemical synthesis-based drug discovery for this objective. A combination of docking approaches, scoring...

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Detalles Bibliográficos
Autores principales:	Manish, Manish, Mishra, Smriti, Anand, Ayush, Subbarao, Naidu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Ltd. 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9507791/ https://www.ncbi.nlm.nih.gov/pubmed/36240593 http://dx.doi.org/10.1016/j.compbiomed.2022.106125

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