Exploring the inhibitory potential of novel piperidine-derivatives against main protease (M(pro)) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

In the current study, a hybrid computational approach consisting of different computational methods to explore the molecular electronic structures, bioactivity and therapeutic potential of piperidine compounds against SARS-CoV-2. The quantum chemical methods are used to study electronic structures o...

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Detalles Bibliográficos
Autores principales: Rafique, Amina, Muhammad, Shabbir, Iqbal, Javed, Al-Sehemi, Abdullah G., Alshahrani, Mohammad Y., Ayub, Khurshid, Gilani, Mazhar Amjad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131809/
https://www.ncbi.nlm.nih.gov/pubmed/37151376
http://dx.doi.org/10.1016/j.molliq.2023.121904

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131809/
https://www.ncbi.nlm.nih.gov/pubmed/37151376
http://dx.doi.org/10.1016/j.molliq.2023.121904

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