New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the exa...

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Detalles Bibliográficos
Autores principales: Benbouguerra, Khalissa, Chafai, Nadjib, Chafaa, Salah, Touahria, Youcef Islam, Tlidjane, Hamida
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8059216/
https://www.ncbi.nlm.nih.gov/pubmed/33903777
http://dx.doi.org/10.1016/j.molstruc.2021.130480
Descripción
Sumario:A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the examined molecule. In this context, some quantum chemical parameters have been calculated in order to discuss the reactivity of the studied molecule. Also, the inhibition activity of the investigated α-Hydrazinophosphonic acid for SARS-CoV-2 main protease (M(pro)) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking.

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