DFT, TD-DFT and Biological Activity Studies of Some Maleanilic Acid Derivatives Ligands and Their Organometallic Complexes

This study is a complementary study to our previous study that included the synthesis and characterization of some maleanilic acid derivatives ligands (L1-4) and their metal carbonyl complexes (2-4)a-d as effective compounds for cancer cell inhibition against three cancer cell lines: HCT-116 (colon cancer), HepG-2 cells (Hepatocellular cancer) and MCF-7 (breast cancer). The activity data manifested that p-nitrophenyl maleanilic acid ligand (L2) and its chromium complex (2b) showed higher inhibitory than the other complexes against the tested cancer cells. Additionally, DFT and TD-DFT studies were 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) was 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. DFT results show a great relation between Eg values of the carbonyl complexes and their experimental biological activity. Where it was obvious that complex (2b) with the lowest (Eg) value exhibits the highest inhibition potency against cancer cells. In contrast, complex (2d) with the highest (Eg) value exhibits the lowest inhibition potency. These results translate the reverse relationship between Eg values of the complexes and the inhibition potency against cancer cells

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

1564-1573This 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

Desalination of Red Sea water using both electrodialysis and reverse osmosis as complementary methods

Desalination process separates nearly salt free water from sea or brackish water. So, desalination process is becoming a solution for water scarcity all over the world. Two membrane methods of water desalination namely electrodialysis (ED) and reverse osmosis (RO) are used in this study as complementary methods. The results show that both ED and RO can be used as integrated system. This system is economic and cost effective compared with each individual method provided using the ED system before the RO. In this study, it was approved that seawater can be used as it is an electrolyte. TDS of Red Sea water was decreased from 42070 ppm to 2177 ppm achieving 94.8% removal efficiency using ED for half of its optimum time. Total removal efficiency of 99.4% can be obtained using the combined system of ED and RO

Determination of cadmium and lead in perch fish samples by differential pulse anodic stripping voltammetry and furnace atomic absorption spectrometry

Lead and cadmium contents in the edible parts (muscle, fillet) of 17 commercially used fish species from South Egypt River Nile (Aswan) were determined by means of DPSAV (differential pulse stripping anodic voltammetry). In the sample preparation step, all fish samples were lyophilised, milled in a ball mill and finally decomposed by using mixed acid (HNO3 + HClO4). The accuracy of the concentrations determined in this study was checked by the measurements of the certified reference material CRM No. 422, cod muscle from the Commission of the European Communities, Community Bureau of Reference. All Pb2+ and Cd2+ concentrations observed from species of Egypt River Nile showed that fish from this area are a good source of these essential elements and the developed method is accepted as a good analytical routine method for these samples