Article Dans Une Revue Journal of Molecular Structure Année : 2024

Efficient synthesis, crystallographic study, antimicrobial activity and in silico studies of novel bioactive α-aminophosphonates based on pyridine moiety

Résumé

This study articulates the synthesis, spectroscopic characterization, antimicrobial evaluation, theoretical calculations, and molecular docking analysis of a novel α-aminophosphonates derived from aminopyridine as potential antibacterial pharmacophore. The structures of all compounds was established using FTIR, 1 H, 13 C, 31 P NMR spectroscopy. A single crystal of the studied compound 3g was selected for X-ray diffraction analysis, it crystallizes in the monoclinic crystal system with P 21/n space group. Theoretical studies based on density functional theory (DFT) at the B3LYP /6-31G (d, p) level of theory was utilized to investigate the stability and electronic properties electronic of the studied α-aminophosphonates. The ADME/toxicity analyzes carried out by Swiss ADME and OSIRIS software show that all synthesized molecules exhibited good pharmacokinetics, bioavailability and had no toxicity profile.

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hal-04775535 , version 1 (21-01-2025)

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Ismahene Grib, Malika Berredjem, Seif-Eddine Djouad, Chahrazed Benzaid, Khadidja Otmane Rachedi, et al.. Efficient synthesis, crystallographic study, antimicrobial activity and in silico studies of novel bioactive α-aminophosphonates based on pyridine moiety. Journal of Molecular Structure, 2024, 1309, pp.138138. ⟨10.1016/j.molstruc.2024.138138⟩. ⟨hal-04775535⟩
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