Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and molecular docking approach

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 386, P. 122353 - 122353

Published: July 13, 2023

Language: Английский

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Fabrication, physicochemical characterization and theoretical studies of some new mixed ligands complexes based on N-(1H-benzimidazol-2-yl)-guanidine and 1, 10-phenanthroline: DNA interaction, biological applications and molecular docking approach

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1310, P. 138328 - 138328

Published: April 17, 2024

Language: Английский

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Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(3)

Published: Jan. 8, 2024

New Cu (II), VO Ag(I), and Pd (II)‐[BIP = 4,6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐2‐ylidene)pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand resulting from condensation benzimidazole guanidine as well acetylacetone with tested metal salts. The suggested structures prepared compounds investigated spectroscopically through (FT‐IR, NMR, Mass spectra, UV–Vis spectra), CHN analyses, conductivity, pH stability asmagnetic moment measurements. TGA studies also studied to govern thermal behavior, stability, decomposition chelates. Structural study exposed their chemical transformation chelation metals. predicted a hexa‐coordinated geometry for chelates, whereas tetra‐coordinated Ag DFT/B3LYP theoretical method was applied obtain optimized geometry, molecular electrostatic potential (MEP) surface, HOMO‐LUMO analysis compounds. For estimation in vitro study, all screened biochemical features, including antioxidant, antimicrobial performances, cytotoxicity. antioxidant performance molecules has DPPH displayed close against standard drugs. cytotoxic estimated various cancer cell lines: (Hep‐G2, HCT‐116, MCF‐7) using MTT calculated viability corresponding human cell. DNA binding capability evaluated absorption spectroscopic, viscosity estimation, gel electrophoresis. outcomes good tendency constant 1.01 × 10 4 1.99 M −1 order BIPCu> BIPVO > BIPPd BIPAg, respectively. Finally, docking simulation results indicated that complexes were located intercalation site confirmed experimental findings.

Language: Английский

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Synthesize, structural inspection, stoichiometry in solution and DFT calculation of some novel mixed ligand complexes: DNA binding, biomedical applications and molecular docking approach

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 399, P. 124422 - 124422

Published: March 11, 2024

Language: Английский

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Fabrication, structural elucidation, and DFT calculation of some new hydrophilic metal chelates based on N N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide ligand: Pharmaceutical studies and molecular docking approach

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(9)

Published: June 23, 2024

Some novel Fe III , Cu II and Pd chelates incorporating N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide (MIBA) were fabricated. The tested compounds investigated using thermogravimetric analysis (TGA), CHN, spectra (IR, mass spectra, NMR), melting point, magnetic moments, molar conductance, ultraviolet–visible spectroscopy, powder X‐ray diffraction, computational studies. conductance results showed that the are electrolytes. Magnetic electronic applied to deduce coordinating ability of ligand, geometric structure studied is found be octahedral, distorted square planar for chelates, respectively. TGA study these complexes displays hydrated H 2 O molecules, acetate, nitrate removed in first second degradation steps followed directly by ligand leaving metal oxide as residue. thermodynamic factors, like ΔS*, ΔH*, E*, A, ΔG* evaluated from curves explained. density functional theory (DFT)/B3LYP computation method was estimation molecular electrostatic potential (MEP; highest occupied orbital [HOMO] lowest unoccupied [LUMO]) energy compounds. In an vitro study, antimicrobial effects prepared screened on various strains bacteria fungi. It exposed a good biological efficacy through IC 50 close reference drugs antitumor against (MCF‐7, Hep‐G2, HC‐T116) cell lines. data obtained displayed promising activity. antioxidant DPPH assay. explained dynamic satisfying performance. Also, crystal structures breast cancer protein (PDB ID: 3HB5) Escherichia coli 2VF5) performed docking simulation. Data simulation suggestions which have behavior well obvious benefit pharmaceutical business.

Language: Английский

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Design, synthesize, physicochemical characterization, nonlinear optical properties structural elucidation, biomedical studies, and DNA interaction of some new mixed ligand complexes incorporating 4,6‐dimethylpyrimidine derivative and imidazole ligand

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)

Published: April 7, 2024

This study was planned to prepare new mixed ligand chelates derived from N‐(4,6‐dimethylpyrimidin‐2‐yl)‐3a,4,5,6,7,7a‐hexahydro‐1H‐benzimidazol‐2‐amine (BIP), and imidazole (I). They identified through CHN study, spectroscopic (NMR, FT‐IR, UV–Vis), conductivity, magnetic susceptibility, mass analysis, thermal analysis. Correlation between all results exposed that the BIP performed as a bi‐dentate NN donation locations, where co‐ligand shows N–H monodentate. The optimization for studied led formation of distorted octahedral geometry BIPICu BIPIVO chelates, (tetrahedral square planar) BIPIAg BIPIPd respectively, around metal salt. B3LYP level, B3LYP/6‐311G** level free ligand, B3LYP/6–311G**‐LANL2DZ functional solid were used in density theory (DFT) calculations. findings showed DFT calculations produce conclusions are consistent with those experiments. resulting compounds' nonlinear optical properties examined by calculating hyperpolarizability ( β ) molecular polarizability α parameters, which gave rise several unexpected synthesized compounds. Using agar well diffusion method, antimicrobial activity produced compounds experimentally confirmed against subset G+ G− bacteria. To ascertain how these substances attach targeted protein binding sites, docking mechanism microbially resistant their suppressed microbial pocket receptors investigated. Also, DNA estimated structures tested electronic absorption spectrum, viscosity estimation, gel electrophoresis. Data proposed link using an intercalation, electrostatic, covalent mechanism. Moreover, antioxidant performance governed radical scavenging techniques vitro. In addition, MTT assay has been worked out explore vitro cytotoxic impending. All assumed antimicrobial, antitumor, performances cause them suggest drugs.

Language: Английский

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Synthesis, characterization, biological applications, and molecular docking studies of some transition metal complexes with azo dye ligand derived from 5-methyl imidazole

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136695 - 136695

Published: Sept. 20, 2023

Language: Английский

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Synthesis, characterization of Schiff base metal complexes with 1, 3 propanediamine as secondary chelates and their DNA binding, DNA cleavage, cytotoxicity, antioxidant and activities

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1307, P. 137932 - 137932

Published: March 1, 2024

Language: Английский

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Exploring the Correlation Between the Molecular Structure and Biological Activities of Metal–Phenolic Compound Complexes: Research and Description of the Role of Metal Ions in Improving the Antioxidant Activities of Phenolic Compounds

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(21), P. 11775 - 11775

Published: Nov. 1, 2024

We discussed and summarized the latest data from global literature on action of polyphenolic antioxidants their metal complexes. The review also includes a summary outcomes theoretical computations our many years experimental experience. employed various methods, including spectroscopy (FT-IR, FT-Raman, NMR, UV/Vis), X-ray diffraction, thermal analysis, quantum calculations, biological assays (DPPH, ABTS, FRAP, cytotoxicity, genotoxicity tests). According to research, number position hydroxyl groups in aromatic rings, as well delocalization electron charge conjugated double bonds, have major impact antioxidant effectiveness studied compounds. Another important factor is complexation, whereby high ionic potential metals (e.g., Fe(III), Cr(III), Cu(II)) enhance properties by stabilizing charge, while low Ag(I), Hg(II), Pb(II)) reduce efficacy disrupting distribution. However, we observed no simple correlation between capacity. This paper gives insights that will aid identifying new, effective antioxidants, which are vital for nutrition prevention neurodegenerative illnesses. Our results outline connections activity molecular structure, offering foundation methodical design antioxidants. shows detail how use complementary methods assess electronic systems ligands. approach moves beyond traditional "trial error" method, allowing more efficient rational development future

Language: Английский

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Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(3)

Published: Jan. 29, 2024

New binary and mixed‐ligand nickel (II) chelates of a hyrdazone ligand (HYQX) carrying alloxan quinoline moieties were synthesized. Spectroscopic analytical techniques effectively used for identifying the composition structure prepared HYQX chelates. The neutral nature Ni‐HYQX complexes was demonstrated by molar conductivity studies, magnetic moment values revealed octahedral geometry. results that behaves as monoanionic di‐/tridentate chelating agent in all complexes, except nitrato C2 acetato C4 which are bi‐ tri‐nuclear respectively, with unique mode coordination. thermal decomposition patterns investigated relation to structure, thermodynamic parameters successfully calculated. molecular structural features its Ni based on density functional theory (DFT) level at B3LYP/6‐311G(d,p) LanL2dz level. found have anticancer action against Ehrlich Ascites Carcinoma. A docking investigation conducted determine what way title compounds connect CDK‐5 inhibitor‐crystal inhibitor EFP CDK‐2 (PDB ID: 3IG7) order verify their biological activity.

Language: Английский

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