A convenient synthesis, in silico study and crystal structure of novel sulfamidophosphonates: Interaction with SARS-CoV-2

Rayenne Redjemia (1) , Malika Berredjem (1) , Ali Dekir (1) , Malika Ibrahim-Ouali (2) , Sofiane Bouacida (1) , Abdeslem Bouzina (1) , Rania Bahadi (1)

1 UBMA - Université Badji Mokhtar Annaba
2 AMU - Aix Marseille Université

A one-pot synthetic strategy was developed for the synthesis of novel sulfamidophosphonates via a threecomponent Kabachnik-Fields reaction of sulfanilamide, triethyl phosphite, and various aldehyde using ultrasound irradiation. Seven organophosphorus derivatives were synthesized with high yields through this newly developed method. The target compounds were characterized by 1 H, 31 P, 13 C NMR, and IR. The molecular structure of 4a was obtained by X-ray diffraction on the monocrystal. Crystal belongs to the orthorhombic system with space groups Pbca. Insight into the binding mode of the synthesized compounds (ligand) into the binding sites of SARS-CoV2 (PDF code: 5R80) was provided by docking studies, performed with the help of Maestro 9.0 docking software.

Keywords: Sulfamidophosphonate; Ultrasound irradiation; Green synthesis; Docking study; X-ray structure; SARS-CoV-2

Domains: Chemical Sciences

Rayenne Redjemia, Malika Berredjem, Ali Dekir, Malika Ibrahim-Ouali, Sofiane Bouacida, et al.. A convenient synthesis, in silico study and crystal structure of novel sulfamidophosphonates: Interaction with SARS-CoV-2. Journal of Molecular Structure, 2023, 1275, pp.134602. ⟨10.1016/j.molstruc.2022.134602⟩. ⟨hal-03974888⟩