Coordination behavior of cocaine toward d-block metal ions: Synthesis, spectral analysis, density functional theory (DFT) studies, and chemotherapeutic activity

Abdallah, Abanoub Mosaad; Zaki, Nadia G.; Kerdawy, Ahmed M. El; Mahmoud, Walaa H.; Mohamed, Gehad G.

doi:10.1016/j.molstruc.2023.136301

Cited by 5 publications

(1 citation statement)

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“…DFT calculations, a type of quantum-mechanical (QM) simulation, are widely employed to investigate the electronic structure of chemical systems. DFT simulations have undergone extensive development and offer a high degree of precision in predicting molecular structures, geometries, and reactivity of chemical compounds [28][29][30][31]. By leveraging the fundamental principles of quantum mechanics, these calculations provide quantitative analysis of material properties.…”

Section: Introductionmentioning

confidence: 99%

Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin

Al-Garawi,

Ismail,

Hillo

et al. 2024

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A comprehensive investigation into the green synthesis of metal oxide nanoparticles (NPs) has garnered significant attention due to its commendable reliability, sustainability, and environmentally friendly attributes. Green synthesis methods play a crucial role in mitigating the adverse effects associated with conventional approaches employed for nanostructure preparation. This research endeavors to examine the impact of ginger plant extract-assisted green synthesis of metal oxides NPs on the serum ferritin levels of anemic diabetic patients in vitro, focusing specifically on α-Fe2O3 and ZnO NPs. Sixty diabetic volunteers with anemia (35–50 years) and thirty healthy volunteers were enrolled as controls. The assessment was conducted using the VIDAS Ferritin (FER) assay. Photoluminescence (PL) spectroscopy measurements were performed to elucidate the intrinsic and extrinsic transitions of these NPs, affirming the successful formation of α-structured iron oxide. Density functional theory (DFT) calculations were carried out at the B3LYP/6-311++G(d,2p) level of theory to investigate the geometry optimization and molecular electrostatic potential maps of the NPs. Furthermore, TD-DFT calculations were employed to explore their frontier molecular orbitals and various quantum chemical parameters. The binding affinity and interaction types of ZnO and α-Fe2O3 NPs to the active site of the human H-Chain Ferritin (PDB ID: 2FHA) target were determined with the help of molecular docking. Results unveiled the crystalline structure of ZnO and the α-structure of α-Fe2O3. Analysis of the frontier molecular orbitals and dipole moment values demonstrated that ZnO (total dipole moment (D) = 5.80 µ) exhibited superior chemical reactivity, biological activity, and stronger molecular interactions with diverse force fields compared to α-Fe2O3 (D = 2.65 µ). Molecular docking of the metal oxides NPs with human H-chain ferritin provided evidence of robust hydrogen bond interactions and metal-acceptor bonds between the metal oxides and the target protein. This finding could have a great impact on using metal oxides NPs-ferritin as a therapeutic protein, however, further studies on their toxicity are required. Graphical abstract

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Section: Introductionmentioning

confidence: 99%

Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin

Al-Garawi,

Ismail,

Hillo

et al. 2024

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Preparation, characterization, and computational study on transition metal complexes derived from thiophene Schiff base and evaluation of their cytotoxicity against hepatic cell line, antioxidant activities, and ligand's anticorrosive properties

Sayed,

Ashmawy,

Mohamed

et al. 2024

Applied Organom Chemis

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Novel thiophene Schiff base ligand (L) was synthesized through the condensation of 2‐thiophene‐methylamine and 3‐formyl‐4‐methoxyphenylboronic acid. Transition metal complexes with the formulae [M(L)(H2O)2Cl]Cl2.xH2O (M = Er(III), x = 4 and La(III), x = 5) and [M(L)(H2O)Cl2]Cl.xH2O (M = Yb(III), x = 4 and Ru(III), x = 0) were synthesized. Different spectral and physicochemical methods were used to confirm and identify the stoichiometry, structure, and bonding style of transition metal chelates. The creation of 1:1 molar ratio (M:L) complexes was supported by elemental data. According to IR spectra, the thiophene Schiff base ligand (L) acted as a tridentate ligand that is neutrally coordinated by S‐thiophene, N‐azomethine, and o‐methoxy groups. All chelates formed in octahedral structures according to the findings data. Thermogravimetric analysis (TG and DTG) was employed to examine the heat decomposition of these compounds. DFT/B3LYP method, a molecular modeling methodology, is used to support the expected shape of the produced ligand. Chemical hardness and softness, HOMO and LUMO energy levels, electrophilic index, bond lengths, angles, dipole moment, electronegativity, and other factors were calculated. Against HepG‐2 cell line, the in vitro anticancer activity of all chelates and free ligands was evaluated. These synthesized compounds showed good effectiveness. Additionally, DPPH scavenging was used to assess antioxidant activity, with extremely positive results. Molecular docking with the hepatic protein receptor 3ELJ was used to confirm the anticancer results. Finally, the effectiveness of the current thiophene ligand's ability to block Al‐Si alloys in 1 M HCl solution was examined utilizing electrochemical methods. The high inhibition efficiency was obtained revealing the effectiveness of using this thiophene Schiff base ligand on an industrial scale.

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The binding pattern of ferric iron and iron-binding protein in Botrytis cinerea

Wu,

Xie,

2024

Computers in Biology and Medicine

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Coordination behavior of cocaine toward d-block metal ions: Synthesis, spectral analysis, density functional theory (DFT) studies, and chemotherapeutic activity

Cited by 5 publications

References 59 publications

Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin

Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin

Preparation, characterization, and computational study on transition metal complexes derived from thiophene Schiff base and evaluation of their cytotoxicity against hepatic cell line, antioxidant activities, and ligand's anticorrosive properties

The binding pattern of ferric iron and iron-binding protein in Botrytis cinerea

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