Designing of two new cadmium(II) complexes as bio-active materials: Synthesis, X-ray crystal structures, spectroscopic, DFT, and molecular docking studies

OmarAli, Al-Ameen Bariz; Ahmed, Randa Khalid; Al-Karawi, Ahmed Jasim M.; Marah, Sarmad; Kansız, Sevgi; Sert, Yusuf; Jaafar, Marwa Issa; Dege, Necmi; Çınar, Emine Berrin; Ahmed, Ahmed M.A.; Özen, Tevfik; Loukil, M.; Jwad, Rasha Saad

doi:10.1016/j.molstruc.2023.135974

Cited by 10 publications

(2 citation statements)

References 56 publications

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“…When dealing with molecular systems, accurately determining atomic charges is crucial for quantum mechanical calculations [56]. Our study comprehensively analyzed various methods for representing electron distribution in 5H2HM4HP.…”

Section: Resultsmentioning

confidence: 99%

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.

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Section: Resultsmentioning

confidence: 99%

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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“…Becke’s three-parameter hybrid (B3LYP) level was chosen for DFT calculation by the basis set of 6-31G (d, p) for the C, H, O, and N atoms, , and DFT-D3 dispersion correction was performed on it, whereas Cu atoms were calculated using the LANL2DZ basis set. , The atomic coordinates utilized in the computation are derived from crystallographic data, and the initial model is a molecule from the unit cell. The Gaussian 09 application is used to execute all computations on a colored computer …”

Section: Methodsmentioning

confidence: 99%

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Duan,

Li,

Yan

et al. 2024

Crystal Growth & Design

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This article reports the design and synthesis of two copper-based coordination polymers (Cu-CPs) constructed from mixed ligands containing a bis-pyridine-bis-amide group and trimellitic acid. By using substituent-regulated acids, the simplified two-dimensional (2D) double layers for the Cu-CP-1 and Cu-CP-2 possess different grid windows, which can be served as a kind of urease inhibitors (UIs) and their inhibition mechanisms were explored in details. The results show that both Cu-CPs exhibited good urease inhibitory activity, and the inhibitory activities of all derivatives were higher than that of the standard thio urea, with UI-2 exhibiting better urease inhibitory performance. To better understand the potential mechanism of urease inhibition by these CPs, enzyme kinetics analysis was performed using Lineweaver− Burk (L−B) plots at different inhibitor concentrations, which indicated that UI-1 and UI-2 exhibited noncompetitive inhibitory nature. Additionally, molecular docking confirmed the binding interactions of UI-1 and UI-2 with the active site of urease. The urease inhibition experiments were successfully verified, and the effects of the structures of CPs on urease inhibition were measured through DFT calculations.

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Synthesis, Structural Investigations, and Potential Antimicrobial and Anticancer Activity of Mononuclear Zn(II) and Cd(II) Complexes Decorated by Morpholine/Pyrazole s‐Triazine Ligand

Gad,

Altowyan,

Abu‐Youssef

et al. 2024

Applied Organom Chemis

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The structure and biological diversities of [Zn(BPTMorph)(H2O)3](ClO4)2 (1), [Zn(BPTMorph)(NO3)2] (2), and [Cd(BPTMorph)(NO3)2] (3) complexes were described. In all complexes, the Zn(II) and Cd(II) ions are coordinated with one 4‐(4,6‐bis(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐1,3,5‐triazin‐2‐yl)morpholine (BPTMorph) molecule as a pincer NNN‐chelate. The rest of the coordination sphere was found to depend on the type of anion. In 1, there are three coordinated water molecules leading to a distorted octahedral geometry around Zn(II). In 2 and 3, there are two coordinated NO3− groups that differ in their coordination modes. The two NO3− groups are monodentate in 1 and bidentate in 3. Hence, the coordination numbers of Zn(II) and Cd(II) are 5 and 7, respectively. Supramolecular structure investigations indicated the importance of O···H contacts in the molecular packing. The percentages of O···H contacts are 35.4%–36.1%, 44.8%, and 39.7% in complexes 1–3, respectively. The energy breakdown for the intermolecular interactions was performed using energy framework analysis to explore the forces that dominate these interactions. Anticancer activity of complexes 1–3 and BPTMorph against HepG‐2, MCF‐7, and A‐549 cancerous cells was presented. The best result is found for complex 3 against A‐549 where the IC50 is 2.77 ± 0.26 μg/mL and selectivity index is 12.5 although the corresponding values for BPTMorph are 32.39 ± 2.82 μg/mL and 2.7, respectively. In addition, 3 outperformed the anticancer drug cis‐platin against all cell lines. The antimicrobial activity of 3 is the best compared to 1, 2, and BPTMorph. Interestingly, 3 showed antibacterial efficiency comparable to gentamycin against Proteus vulgaris.

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Designing of two new cadmium(II) complexes as bio-active materials: Synthesis, X-ray crystal structures, spectroscopic, DFT, and molecular docking studies

Cited by 10 publications

References 56 publications

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Synthesis, Structural Investigations, and Potential Antimicrobial and Anticancer Activity of Mononuclear Zn(II) and Cd(II) Complexes Decorated by Morpholine/Pyrazole s‐Triazine Ligand

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