Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M Pro of SARS‐COV‐2 by molecular docking study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Applied Organometallic Chemistry Année : 2022

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M Pro of SARS‐COV‐2 by molecular docking study

Atekeh Tarahhomi
Samaneh Pishgo
  • Fonction : Auteur
Arie van Der Lee

Résumé

Amino-functionalized P(V) derivatives providing both N- and O-donor modes have attracted interest owing to their potential to form interesting coordination assemblies with applications such as biological drugs. Novel coordination modes of two- and four-dentate tris (pyridin-2-yl)phosphoric triamide OP[NH-2Py]3 as ([Co(II){[O][NH-2Py]P(O)[Ph]}2(DMF)2], 1) and ([Cu(II)Cl{[NH-2Py]2P(O)[N-2Py]}].DMF, 2) have been synthesized and structurally studied. The metal center environment is distorted octahedral for 1 and distorted square pyramidal for 2. The crystal structure of a new complex of Cu(II) with a Cu[N]4[Cl]2 environment ([Cu(II)Cl2(Pyrazole)4], 3) is also investigated. An evaluation of the inhibitory effect against the coronavirus (Main Protease [MPro] of SARS-CoV-2) was carried out by a molecular docking study and illustrates that these compounds have a good interaction tendency with CoV-2, where 1 has the best binding affinity with the biological target comparable with other SARS-CoV-2 drugs. Moreover, theoretical QTAIM and natural bond orbital (NBO) calculations are used to evaluate the metal-oxygen/-nitrogen bonds suggesting that they are mainly electrostatic in nature with a slight covalent contribution. A molecular packing analysis using Hirshfeld surface (HS) analysis shows that N—H … O (in 1 and 2) and N—H … Cl (in 3) hydrogen bonds are the dominant interactions that contribute to the crystal packing cohesion. The semi-empirical PIXEL method indicates that the electrostatic and repulsion energy components in the structures of 1 and 2 and the dispersion and electrostatic components in that of 3 are the major contributors to the total lattice energy

Dates et versions

hal-03594371 , version 1 (09-10-2023)

Identifiants

Citer

Mobina Najarianzadeh, Atekeh Tarahhomi, Samaneh Pishgo, Arie van Der Lee. Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M Pro of SARS‐COV‐2 by molecular docking study. Applied Organometallic Chemistry, 2022, 36 (5), pp.e6636. ⟨10.1002/aoc.6636⟩. ⟨hal-03594371⟩
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