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, Год журнала: 2023, Номер 386, С. 122353 - 122353

Опубликована: Июль 13, 2023

Язык: 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, Год журнала: 2024, Номер 399, С. 124422 - 124422

Опубликована: Март 11, 2024

Язык: Английский

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

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(3)

Опубликована: Янв. 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.

Язык: 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, Год журнала: 2024, Номер 1310, С. 138328 - 138328

Опубликована: Апрель 17, 2024

Язык: 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, Год журнала: 2024, Номер 38(6)

Опубликована: Апрель 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.

Язык: 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, Год журнала: 2024, Номер 38(9)

Опубликована: Июнь 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.

Язык: Английский

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Design, Synthesis, Physico‐Chemical Characterization, Stability Determination, and Biomedical Applications of Some Novel Tetra‐Dentate Imine Metal Chelates Supported by Theoretical Approaches: Bridging Coordination Chemistry and Life Sciences

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 17, 2025

ABSTRACT The synthesis of 4‐Bromo‐2‐({2‐[(5‐bromo‐2‐hydroxy‐benzylidene)‐amino]‐5‐nitro‐phenylimino}‐methyl)‐phenol (BSNP ligand), a straightforward, highly adjustable, and efficient BSNP ligand, was demonstrated. Four novel ligand coordinating compounds were created. structures these clarified by variety spectroscopic analytical techniques, such as elemental analysis (CHN), spectroscopy (IR, NMR, mass spectrometry), conductivity, magnetic susceptibility, UV–Vis spectrum studies, theoretical investigations. Additional the showed that they surrounded an octahedral‐coordinating environment. With conductance values ranging from 0.9.60 to 11.87 Ω −1 cm 2 mol , molar Fe (III), Zn (II), Cu Ru (III) complexes are non‐electrolytes in fresh DMSO solutions, with exception BSNPRu complex, which is mono electrolyte. According IR spectra, uses (N O) donor sites (C=N C‐O) groups moiety coordinate through metal ions tetra‐dentate form. A 1:1 (metal:ligand) ratio proposed Job's approach based on data solution complexation. stability constant ( K f ) values, complexes' order found be BSNPFe > BSNPCu BSNPZn. pH profile under study stable throughout broad range, usually between = 4 10. geometric coordination capabilities inferred use electronic studies. To gain deeper insights into reactivity potential biological activity synthesized complexes, DFT calculations performed. computational carried out using DFT/B3LYP/6‐311g (d,p)/LANL2DZ level gas phase explore active quantum chemical compounds. Building encouraging results our in‐vitro analyses, demonstrated notable antimicrobial, antifungal, anticancer properties molecular docking simulations subsequently performed further substantiate promising activities. anti‐pathogenic generated materials experimentally verified against subset gram (+) (−) bacteria well some fungi agar diffusion method. Additionally, BSPN ligand's its compounds' cytotoxic action liver cells, breast, colon cancers investigated. Furthermore, examined ability suppress DPPH radical examined. landing ascertain how produced attached specific protein binding sites. Some chelates incorporating their elucidated different physico‐chemical, computational. Moreover, all new investigated tested vitro selected microbial strains cancer cell lines free radicals. biomedical applications confirmed

Язык: 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, Год журнала: 2023, Номер 1295, С. 136695 - 136695

Опубликована: Сен. 20, 2023

Язык: 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, Год журнала: 2024, Номер 1307, С. 137932 - 137932

Опубликована: Март 1, 2024

Язык: 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, Год журнала: 2024, Номер 38(3)

Опубликована: Янв. 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.

Язык: Английский

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