Designing and Synthesis of Novel Fexofenadine-Derived Hydrazone-Schiff Bases as Potential Urease Inhibitors: In-Vitro, Molecular Docking and DFT Investigations.
Chem Biodivers
; 21(8): e202400704, 2024 Aug.
Article
en En
| MEDLINE
| ID: mdl-38781003
ABSTRACT
Thirteen novel hydrazone-Schiff bases (3-15) of fexofenadine were succesfully synthesized, structurally deduced and finally assessed their capability to inhibit urease enzyme (inâ
vitro). In the series, six compounds 12 (IC50=10.19±0.16â
µM), 11 (IC50=15.05±1.11â
µM), 10 (IC50=17.01±1.23â
µM), 9 (IC50=17.22±0.81â
µM), 13 (IC50=19.31±0.18â
µM), and 14 (IC50=19.62±0.21â
µM) displayed strong inhibitory action better than the standard thiourea (IC50=21.14±0.24â
µM), while the remaining compounds displayed significant to less inhibition. LUMO and HOMO showed the transferring of charges from molecules to biological transfer and MEP map showed the chemically reactive zone appropriate for drug action are calculated using DFT. AIM charges, non-bonding orbitals, and ELF are also computed. The urease protein binding analysis benefited from the docking studies.
Palabras clave
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Bases de Schiff
/
Ureasa
/
Diseño de Fármacos
/
Terfenadina
/
Inhibidores Enzimáticos
/
Simulación del Acoplamiento Molecular
/
Hidrazonas
Idioma:
En
Revista:
Chem Biodivers
Asunto de la revista:
BIOQUIMICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Pakistán