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Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking
Article de revue   Open Access   Avec comité de lecture

Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking

Nafiseh Heidari, Atekeh Tarahhomi et Arie van der Lee
ChemistrySelect, Vol.7(29)
2022
PMCID: PMC9538075

Résumé

Crystal structures and packing features of three new amidophosphoric acid esters are studied by single-crystal X-ray diffraction and Hirshfeld surface analysis. The studied compounds are also investigated along with five similar reported structures for their inhibitory behavior against SARS-CoV-2 by the molecular docking simulation, where the aromatic amido substituents provide a more favorable condition for their biological activities.

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