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Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease

The development of novel medicines to treat autoimmune diseases and SARS-CoV-2 main protease (Mpro), a virus that can cause both acute and chronic illnesses, is an ongoing necessity for the global community. The primary objective of this research is to use CoMFA methods to evaluate the quantitative...

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Detalles Bibliográficos
Autores principales:	Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Yagin, Fatma Hilal, Abdel Samee, Nagwan, Mahmoud, Noha F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2023
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10523577/ https://www.ncbi.nlm.nih.gov/pubmed/37771457 http://dx.doi.org/10.3389/fmolb.2023.1254230

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