| 1. |
- Abu-Youssef, Morsy A. M., et al.
(author)
-
Molecular, supramolecular structures combined with hirshfeld and dft studies of centrosymmetric m(Ii)-azido {m=ni(ii), fe(ii) or zn(ii)} complexes of 4-benzoylpyridine
- 2021
-
In: Symmetry. - : MDPI AG. - 2073-8994. ; 13:11
-
Journal article (peer-reviewed)abstract
- The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)4 (N3 )2 ]; 1, [Ni(4bzpy)4 (N3 )2 ]; 2 and [Zn(4bzpy)2 (N3 )2 ]n; 3 with 4-benzoylpyridine (4bzpy) were presented. All complexes contain hexa-coordinated divalent metal ions with a slightly distorted octahedral MN6 coordination sphere. Complexes 1 and 2 are monomeric with terminal azido groups while 3 is one-dimensional coordination polymer containing azido groups with µ(1,1) and µ(1,3) bridging modes of bonding. Hirshfeld analysis was used to quantitatively determine the different contacts affecting the molecular packing in the studied complexes. The most common interactions are the polar O … H and N … H interactions and the hydrophobic C … H contacts. The charges at the M(II) sites are calculated to be 1.004, 0.847, and 1.147 e for complexes 1–3, respectively. The degree of asymmetry is the highest in the case of the terminal azide in complexes 1 and 2 while was found the lowest in the µ(1,1) and µ(1,3) azide bonding modes in the Zn(II) complex 3. These facts were further explained in terms of atoms in molecules (AIM) topological parameters.
|
|
| 2. |
- Abu-Youssef, Morsy A. M., et al.
(author)
-
Synthesis, Crystal Structure, Quantum Chemical Calculations, DNA Interactions, and Antimicrobial Activity of [Ag(2-amino-3-methylpyridine)2]NO3 and [Ag(pyridine-2-carboxaldoxime)NO3]
- 2010
-
In: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 49:21, s. 9788-9797
-
Journal article (peer-reviewed)abstract
- [Ag(2-amino-3-methylpyridine)2]NO3 (1) and [Ag(pyridine-2-carboxaldoxime)NO3] (2) were prepared from corresponding ligands and AgNO3 in water/ethanol solutions, and the products were characterized by IR, elemental analysis, NMR, and TGA. The X-ray crystal structures of the two compounds show that the geometry around the silver(I) ion is bent for complex 1 with nitrate as an anion and trigonal planar for complex 2 with nitrate coordinated. ESI-MS results of solutions of 2 indicate the independent existence in solution of the [Ag(pyridine-2-carboxaldoxime)]+ ion. The geometries of the complexes are well described by DFT calculations using the ZORA relativistic approach. The compounds were tested against 14 different clinically isolated and four ATCC standard bacteria and yeasts and also compared with 17 commonly used antibiotics. Both 1 and 2 exhibited considerable activity against S. lutea, M. lutea, and S. aureus and against the yeast Candida albicans, while 2-amino-3-methylpyridine is slightly active and pyridine-2-carboxaldoxime shows no antimicrobial activity. In addition, the interaction of these metal complexes with DNA was investigated. Both 1 and 2 bind to DNA and reduce its electrophoretic mobility with different patterns of migration, while the ligands themselves induce no change.
|
|
| 3. |
- Abu-Youssef, Morsy A. M., et al.
(author)
-
Topology Analysis Reveals Supramolecular Organisation of 96 Large Complex Ions into one Geometrical Object
- 2016
-
In: CrystEngComm. - : Royal Society of Chemistry (RSC). - 1466-8033. ; 18:11, s. 1883-1886
-
Journal article (peer-reviewed)abstract
- It is shown that the highly complex crystal structure of [Ag(4-(pyrrolidin-1-yl)pyridine)2]NO3·1/2H2O, 1, with 12 symmetry-independent Ag+ ions and 96 units of complex ions in a unit cell can be understood by the ubiquitous srs topology, reducing thousands of atom positions into a single geometrical object in one go.
|
|
| 4. |
- Fayad, W., et al.
(author)
-
A systematic multicellular spheroids screening approach lead to the identification of antineoplastic activity in three different plant extracts from the Egyptian flora
- 2017
-
In: Journal of Applied Pharmaceutical Science. - : Medipoeia Publication. - 2231-3354. ; 7:6, s. 13-22
-
Journal article (peer-reviewed)abstract
- Developing natural products as potential antineoplastic drugs is a meticulous process involving both compound isolation and biological testing. Many studies are based on primary screening using tumor cell viability as the readout followed by compound isolation. We here present an approach which utilizes both 2-D and 3-D cultured of tumor cells for screening and immortalized human non-transformed cells for counter screening. This procedure increases the precision of identifying tumor-specific cytotoxic compounds with interesting pharmacological properties. Using this straight-forward approach, we screened 500 plant extracts from the Egyptian flora for anticancer activity. The primary screen on 2-D cultured cells yielded 41 hits, 12 of which showed significant cytotoxicity on 3-D cultured cells. Of these, 4 extracts showed limited cytoxicity to normal cells. We conclude that only ~10% of the cytotoxic extracts showed desired properties with regard to tumor parenchyme penetration and tumor-specific activity. Extracts from Euphorbia dendroides L. herb, Ononis vaginalis Vahl. herb and Quercus robur L. branches were found to induce tumor apoptosis and were considered the most promising. These three extracts showed significant inhibition in the Ehrlich ascites carcinoma in vivo model and did not show severe toxicity on healthy animals.
|
|
| 5. |
- Nolte, I. M., et al.
(author)
-
Genetic loci associated with heart rate variability and their effects on cardiac disease risk
- 2017
-
In: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 8
-
Journal article (peer-reviewed)abstract
- Reduced cardiac vagal control reflected in low heart rate variability (HRV) is associated with greater risks for cardiac morbidity and mortality. In two-stage meta-analyses of genome-wide association studies for three HRV traits in up to 53,174 individuals of European ancestry, we detect 17 genome-wide significant SNPs in eight loci. HRV SNPs tag non-synonymous SNPs (in NDUFA11 and KIAA1755), expression quantitative trait loci (eQTLs) (influencing GNG11, RGS6 and NEO1), or are located in genes preferentially expressed in the sinoatrial node (GNG11, RGS6 and HCN4). Genetic risk scores account for 0.9 to 2.6% of the HRV variance. Significant genetic correlation is found for HRV with heart rate (-0.74 < r(g) < -0.55) and blood pressure (-0.35 < r(g) < -0.20). These findings provide clinically relevant biological insight into heritable variation in vagal heart rhythm regulation, with a key role for genetic variants (GNG11, RGS6) that influence G-protein heterotrimer action in GIRK-channel induced pacemaker membrane hyperpolarization.
|
|
| 6. |
- Soliman, S.M., et al.
(author)
-
Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes
- 2014
-
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. - 2052-5206 .- 2052-5192. ; 70:1, s. 115-125
-
Journal article (peer-reviewed)abstract
- Three nickel(II) isothiocyanato complexes of the formulatrans-[NiL4(NCS)2] (L = ethylisonicotinate, methylisonicotinateand 4-benzoylpyridine) have been prepared: [Ni(ethylisonicotinate)4(NCS)2] (I), [Ni(methylisonicotinate)4(NCS)2](II) and [Ni(4-benzoylpyridine)4(NCS)2] (III). All threecomplexes are monomeric and have a distorted octahedralgeometry around NiII. Despite their apparent molecularsimilarity, the crystal density of (III) (1.454 g cm 3) issignificantly higher than that of (I) and (II) (both1.408 g cm 3), suggesting that the molecular packing is mostefficient in (III). A study of the molecular Hirshfeld surfaces,together with density functional theory (DFT) calculations,provide insights into the origin of the molecular packingfeatures, and it is suggested that the greater crystal density of(III) results from smaller intermolecular electrostatic repulsions.
|
|
| 7. |
- Yousri, Amal, et al.
(author)
-
Synthesis, structure diversity, and antimicrobial studies of Ag(i) complexes with quinoline-type ligands
- 2023
-
In: CrystEngComm. - 1466-8033. ; 25:27, s. 3922-3930
-
Journal article (peer-reviewed)abstract
- Compounds [Ag(5NO2Qu)2]BF4 (1) and [Ag(Qu3CN)(H2O)]BF4 (2) were prepared and studied from a structural perspective and screened for antimicrobial activity. The Ag(i) in the monomeric complex 1 is coordinated to two 5-nitroquinoline (5NO2Qu) ligands via the N-atoms of the quinoline rings with equidistant Ag-N bonds (2.146(2) Å) and a N-Ag-N# bond angle of 171.42(8)°. The 2D coordination polymer 2 contains tetracoordinated Ag(i) with two N-atoms (N1 and N2#1) from two quinoline-3-carbonitrile (Qu3CN) ligands and two O-atoms (O1 and O1#1) from two water molecules. The Qu3CN ligand acts as a connector between the Ag(i) sites along the b-direction via two short Ag1-N1 (2.185(4) Å) and Ag1-N2#1 (2.204(4) Å) bonds. In addition, the Ag(i) is coordinated with two symmetry related water molecules which are also acting as connectors between the Ag(i) sites along the a-direction via two longer Ag1-O1 (2.470(4) Å) and Ag1-O1#2 (2.546(4) Å) bonds. Hirshfeld surface analysis confirmed the significance of the polar F⋯H contacts in the molecular packing of 1 (25.9%) and 2 (39.9%). In addition, the crystal packing of 1 showed a significant amount of polar O⋯H (23.5%) contacts. Also, both complexes displayed π-π stacking interactions. The Ag(i) complexes and the free ligand were assessed for their antimicrobial activities. It was found that 1 (MIC = 7.8 μg mL−1) and 2 (MIC = 31.25 μg mL−1) have higher antifungal potency against C. albicans than their free ligands (MIC = 125 μg mL−1). Interestingly, 1 has better antifungal activity than the standard nystatin (15.6 μg mL−1). Also, both Ag(i) complexes and the free ligands as well have better activity against P. mirabilis than the common antibiotic amoxicillin.
|
|
