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Design, structural and theoretical characterizations of novel Schiff base compounds: Enzymes inhibitory potential using in vitro and in silico methods

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Title Design, structural and theoretical characterizations of novel Schiff base compounds: Enzymes inhibitory potential using in vitro and in silico methods
 
Creator CHORFI, Zeineb
MESSASMA, Zakia
AGGOUN, Djouhra
HOUCHI, Selma
BENSOUICI, Chawki
FERNÁNDEZ-GARCĨA, Marta
LÓPEZ, Daniel
El-Maksoud, Mostafa S. Abd
SETIFI, Fatima
OURARI, Ali
OUENNOUGHI, Yasmina
 
Subject ADMET parameters
Cu-complex
Enzymatic inhibition
Molecular docking
Schiff base compounds
Structural analysis
 
Description 105-124
The aim of this paper is to further explore the enzymatic properties of two synthetic Schiff base compounds. The
corresponding copper complex (CuII(L)2), with its Schiff base ligand (HL) have been synthesized and their spectroscopic
(IR, UV-visible., NMR (1H, 13C, Dept-135) and MS), thermogravimetric (TG/DTG), electrochemical (CV) and theoretical
(Density Functional Theory) using the hybrid B3LYP/6–31 G(d,p) method) properties have been studied and well discussed.
The electrochemical behaviour of CuII(L)2 displays the Cu(III)/Cu(II) and Cu(lI)/Cu(I) redox processes. The molecular
structure of HL is confirmed by X-ray diffraction analysis. HL crystalized in the triclinic system with the space group of
P-1. The morphological structures are also analyzed by X-ray powder diffraction, scanning electron microscopy with
energy-dispersive X-ray spectroscopy. To improve their biological activities, inhibition of the target proteins,
acetylcholinesterase (AChE), butyrylcholinesterase (BChE), Tyrosinase (TYR), and Urease enzymes are tested in vitro and
in silico using molecular docking. Furthermore, their ADMET parameters are analyzed. The drug-likeness results indicate
that HL followed to Lipinski’s, Ghose’s, Veber’s, Egan’s and Muegge’s rules contrary to its copper complex which
followed only to Veber’s rule. Due to the importance of cytochrome P450s proteins for detoxification, five major CYP
isoforms (CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4) are also considered during in silico prediction.
 
Date 2024-01-12T12:18:31Z
2024-01-12T12:18:31Z
2024-01
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscpr.res.in/handle/123456789/63200
https://doi.org/10.56042/ijct.v31i1.7607
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJCT Vol.31(1) [January 2024]