Antiquorum Sensing Effect, Theoretical, and X-Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-V C H Verlag Gmbh
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Compound 4, a Schiff base-containing pyrimidine moiety, was synthesized from the reaction of N-amino pyrimidine derivative with 4-fluorobenzaldehyde. The molecular and crystallographic structure of 4 was determined by the SC-XRD method. According to these results, compound 4 crystallized in the triclinic P-1 space group, and the stability of its crystal structure was ensured through intermolecular C-H & sdot;& sdot;& sdot;pi and pi & sdot;& sdot;& sdot;pi interactions. In addition to the antibacterial effects of the molecule on some Gram-positive and Gram-negative bacteria, the inhibition of biofilm formation in P. aeruginosa PAO1 and the production of violacein pigment in Chromobacterium violaceum (C. violaceum) 12472 were studied. The results demonstrated that compound 4 had strong effectiveness in preventing the formation of biofilms produced by PAO1 with an inhibition rate of 69 %. Extensive theoretical calculation studies of molecule have been conducted and the molecular structure of 4 has been optimized in the ground state using density functional theory (DFT). The investigated compound's frontier molecular orbitals, chemical parameters, and molecular electrostatic potential surfaces were examined. Molecular docking studies were performed to explain the binding interaction 4 with the high inhibitory effect against C. violaceum phenylalanine hydroxylase D139A (PDB ID: 4Q3Y), D139E (PDB ID: 4Q3W), D139K (PDB ID: 4Q3Z), and D139N (PDB ID: 4Q3X) mutations.
Açıklama
Anahtar Kelimeler
Pyrimidine, Schiff bases, DFT, Molecular docking, Quorum sensing
Kaynak
Chemistryselect
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
9
Sayı
40
