Record Details

DFT, TD-DFT and biological activity studies of some maleanilic acid derivatives ligands and their organometallic complexes

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title DFT, TD-DFT and biological activity studies of some maleanilic acid derivatives ligands and their organometallic complexes
 
Creator Oraby, Khloud R
Hassan, Fatma S M
Zayed, M A
Mohamed, Adila E
Abdellah, Islam M
 
Subject Maleanilic acid derivatives
Organometallic complexes
Anticancer activity
DFT
HOMO/LUMO
TD-DFT
 
Description 1564-1573
This study is a complementary study to our previous study that included the synthesis and characterization of some
maleanilic acid derivative ligands (L1-4) and their metal carbonyl complexes (2-4)a-d as effective compounds for cancer cell
growth inhibition against three cancer cell lines: HCT-116, HepG-2 cells and MCF-7. The activity data has manifested that
the p-nitrophenyl maleanilic acid ligand (L2) and its chromium complex (2b) inhibited the tested cancer cells more
effectively than the other complexes. Additionally, DFT and TD-DFT studies are performed to investigate their frontier
molecular orbital (FMO), optical properties, and the correlation between the structure and biological activity. The calculated
optical energy gap (Eg) is in the range of 1.78- 2.13 eV, and electron cloud delocalization of HOMO/LUMO levels revealed
that all complexes show effective charge separation. The DFT results show a strong relation between Eg values of the
carbonyl complexes and their experimental biological activity, where it is obvious that complex (2b) with the lowest Eg
value has the greatest inhibitory potency against cancer cells. In contrast, complex (2d) with the highest Eg value exhibits
the lowest inhibition potency. These findings translate the inverse relationship between Eg values of the complexes and the
inhibition potency against cancer cells.
 
Date 2021-12-16T09:30:13Z
2021-12-16T09:30:13Z
2021-12
 
Type Article
 
Identifier 0975-1017 (Online); 0971-4588 (Print)
http://nopr.niscair.res.in/handle/123456789/58614
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-A Vol.60A(12) [December 2021]