Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches

Journal of Taibah University for Science, Journal Year: 2024, Volume and Issue: 18(1)

Published: May 12, 2024

2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), Pd(II) as mixed ligand complexes. All studied molecules characterized through various spectral, analytical computational studies find out their chemical structure. TGA was applied identify the occurrence of H2O besides mono-nuclear property isolated These complexes proved DFT study confirm coordinating site that proposed displays optimal three-dimensional structures compounds. The binding affinity tested with CT-DNA has been agarose gel, electronic spectroscopy viscosity measurements. Furthermore, might bind electrostatically exterior contact, replacement, intercalation groove surface good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic antioxidant activities are performed for all MOE-docking simulation results indicate promising inhibitory features BIGIPd complexes, in agreement in-vitro results.

Language: Английский

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Substituent effect in salicylaldehyde 2-furoic acid hydrazones: Theoretical and experimental insights into DNA/BSA affinity modulation, antimicrobial and antioxidant activity

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138628 - 138628

Published: May 13, 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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Comprehensive Evaluation of Purine Analogues: Cytotoxic and Antioxidant Activities, Enzyme Inhibition, DFT Insights, and Molecular Docking Analysis

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140798 - 140798

Published: Nov. 1, 2024

Language: Английский

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Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141284 - 141284

Published: Jan. 1, 2025

Language: Английский

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Design, Preparation, Physicochemical Characterization, and DFT Calculations of Some Novel Complexes Based on Bi‐Dentate Imine Ligand: Biomedical Applications and Molecular Docking Approach

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 11, 2025

ABSTRACT The complexes of Pd (II), VO Cu and Ni (II) with Schiff base (ABDS) derived from 2‐aminobenzothiazole 4‐(diethylamino)salicylaldehyde have been prepared. Various spectroscopic methodologies for analysis, which might include 1 H, 13 C NMR, infrared spectra (IR), ultraviolet–visible (UV–vis), magnetic values, applied to elucidate the construction these chemicals. For each complex, most suitable form has proposed as a result. chemical compound behaves bi‐dentate via NO donors into material ions within octahedral shape about 2+ , geometry square pyramidal planner around ion. substances were tested against different bacterial fungal strains. They demonstrated effective inhibition harmful bacteria under study cytotoxic activity (IC 50 ) (HCT‐116 cell line), (HepG‐2), (MCF‐7). metal chelates shown possess more antimicrobial than free chelate. ABDS ligand had only moderate antioxidant activity, but combined forms V (IV), exhibit ligand. These findings also corroborated hypothesis that combinations produced effects DPPH radicals comparable those regular vitamin C.

Language: 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, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 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

Language: Английский

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Tailoring of novel water soluble Pd(II), Cu(II), Fe(III) and VO(II) chelates based on 4-[(5-bromo-2-hydroxy-benzylidene)-amino]-benzenesulfonate ligand: Synthesis, spectral investigations, DNA interaction and pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141780 - 141780

Published: Feb. 1, 2025

Language: Английский

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Development of Some Novel Hydrophilic Schiff Base Complexes: Synthesis, Spectroscopic Characterization, and DFT Calculation DNA‐Binding and Biomedical Studies Supported by Molecular Docking Approach

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 25, 2025

ABSTRACT Several unique transition metal chelates of ESSA = sodium;4‐[(3‐ethoxy‐2‐hydroxy‐benzylidene)‐amino]‐benzenesulfonate and its Cu(II), Fe(III), VO(II), Pd(II) were developed. Various spectral physicochemical experiments carried out to ascertain the geometrical form compounds under exploration. Spectrum info imine azomethine ligand was employed for clarification alterations structure triggered by complex formation. The formation complexes deploying continuous variation molar ratio explored, findings coincided with those observed in solid compounds, a (M:L) being (1:2) all complexes, except is (1:1) metal‐to‐ligand ratio. Electronic spectra magnetic moments can be applied derive data concerning geometric formations. activation thermodynamic variables related thermal breakdown identified using Coats–Redfern approach. coordinates Cu(II) through square planner geometry, Fe(III) into octahedral VO(II) pyramidal based on correlation techniques used inquiry DFT calculation. novel tested DNA binding spectroscopy, viscosity, gel electrophoresis. Intercalation or replacement modes hypothesized their interaction CT‐DNA. Molecular docking studies conducted analyze protein‐generated compounds' affinity. antibacterial, anticancer, antioxidant properties evaluated vitro. ESSAPd excelled over free ineffective therapy.

Language: Английский

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Fabrication, Preparation, Physicochemical Characterization, and Theoretical Studies of Some Novel Schiff Base Ciprofloxacin Metal Complexes: DNA Interaction and Biomedical Applications

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(11)

Published: Aug. 24, 2024

ABSTRACT Novel compounds with pharmacological activity were synthesized from Pd(II), Fe(III), Cr(III), Ni(II), and Cu(II) ions 1‐cyclopropyl‐6‐fluoro‐4‐(2‐hydroxy‐phenylimino)‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFAP). The ligand's NH OH groups allowed it to interact the metals as a neutral tridentate. investigated novel described using 1 H 13 C NMR spectra, FT‐IR spectrums, TGA UV–Vis (conductance of molecules), CHN‐analysis. Additionally, pH profile CFAP complexes indicated great stability, complexes' stability constant was discovered in solution. To extract important properties for its complexes, computational research used, CFAPCu, CFAPCr, CFAPNi, CFAPFe have octahedral geometry, while CFAPPd has square planar geometry. investigate molecular density functional theory calculations (DFT) carried out. molar ratio continuous fluctuation data confirmed that (M:L) (1:1). In vitro tests conducted evaluate Schiff base's antimicrobial action ligand metal chelates against fungal bacterial infections. findings showed efficacy is follows: When compared fluconazol ofloxacin reference medications, highly inhibitor complex. carcinogenic potential Hep‐G2, MCF‐7, HCT‐116 cell lines. As medication vinblastine, results once again demonstrated most active agent. Moreover, demnstrated strong reactivity capturing free radicals when their antioxidant investigated. Viscosity, spectral investigations, gel electrophoreses used identify interaction between DNA. Every examined compound shown be an enthusiastic DNA binder by viscosity spectrophotometric titration investigations. heightened hydrophobic electrostatic interactions aromatic rings could cause this. Ultimately, these regarded promising bioactive substances.

Language: Английский

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