Biological evaluation, DFT, MEP, HOMO-LUMO analysis and ensemble docking studies of Zn(II) complexes of bidentate and tetradentate Schiff base ligands as antileukemia agents

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1301, P. 137400 - 137400

Published: Dec. 22, 2023

Two Schiff base ligands and some related bidentate tetradentate Zn(II) complexes were investigated for their biological activity profiles as anticancer agents by resazurin method against two leukemia cell lines. The results clearly evidenced the importance of structure presence metal ion on cytotoxicity profile these complexes. Noteworthy, they also showed an interesting selectivity index (SI; up to 15.1 complex [ZnL4(NO3)2] assessed PBMC cells). electronic behavior, stable geometries, MEP surfaces, FMO analysis compounds employing density functional theory (DFT) at B3LYP level with LANL2DZ/6-311G(d,p) basic set. A comparison was made computational experimental structural data L2 [ZnL2(NO3)2] compounds. Furthermore, ensemble docking studies undertaken a quadruplex-duplex (Q-D) DNA model shed light interactions molecular target. In silico ADME profiling performed using SwissADME program, which indicated promising therapeutic applicability.

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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Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112248 - 112248

Published: Feb. 28, 2024

Language: Английский

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Dual Antimicrobial-Anticancer Potential, Hydrolysis, and DNA/BSA Binding Affinity of a Novel Water-Soluble Ruthenium-Arene Ethylenediamine Schiff base (RAES) Organometallic

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 318, P. 124528 - 124528

Published: May 24, 2024

Language: Английский

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8-Aminoquinoline derived two Schiff base platforms: Synthesis, characterization, DFT insights, corrosion inhibitor, molecular docking, and pH-dependent antibacterial study

Heliyon, Journal Year: 2024, Volume and Issue: 10(15), P. e35591 - e35591

Published: Aug. 1, 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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Fiber-Reinforced concrete and its life cycle assessment: A systematic review

Journal of Building Engineering, Journal Year: 2024, Volume and Issue: 94, P. 110062 - 110062

Published: June 26, 2024

Concrete is the most environmentally demanding construction material in use worldwide, so evaluating sustainability performance of concrete therefore essential. Fiber-Reinforced (FRC) can diminish carbon footprint concrete, being verified by Life Cycle Assessment (LCA). In this systematic review, using preferred reporting items for reviews and meta-analyses, 69 documents were studied to survey existing literature on FRC, its LCA methodology results, mechanical mixes. The results then presented, fibers characterized, analyze both environmental selected research papers representative indexes, mostly regarding Global Warming Potential (GWP). These indexes showed that impacts FRC mixes could be reduced, even reaching reductions GWP up 94 %, without hindering their performance. was highly dependent upon nature treatment used fibers. Thus, steel or synthetic common, yet polluting produce, while some recycled reached high due necessary treatments obtain adequate characteristics, as non-optimized production procedures result 7 % increase despite incorporation these sustainable raw materials. Nevertheless, those achieved promising diving half GWP, when carefully designed. Further development manufacturing processes fiber recovery characterization are also needed successful implementation greener solutions.

Language: Английский

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Novel Anthranilic Acid Hybrids—An Alternative Weapon against Inflammatory Diseases

Pharmaceuticals, Journal Year: 2023, Volume and Issue: 16(12), P. 1660 - 1660

Published: Nov. 29, 2023

Anti-inflammatory drugs are used to relieve pain, fever, and inflammation while protecting the cardiovascular system. However, side effects of currently available medications have limited their usage. Due these adverse effects, there is a significant need for new drugs. The current trend research has shifted towards synthesis novel anthranilic acid hybrids as anti-inflammatory agents. Phenyl- or benzyl-substituted exerted very good in preventing albumin denaturation. To confirm additional ex vivo tests were conducted. These immunohistochemical studies explicated same compounds with better potential. determine binding affinity interaction mode, well explain activities, molecular docking simulation was investigated against human serum albumin. biological evaluation completed, assessing antimicrobial activity spasmolytic effect. Based on experimental data, we can conclude that collection successfully synthesized, they be considered drug candidates-alternatives therapeutics.

Language: Английский

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Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(8)

Published: June 18, 2024

Four novel Pd (II), Cu VO and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral analytical tools applied to elucidate their structural molecular formulae. This study was extended investigate stability stoichiometry of in solution, using standard methods. In addition, the best atomic distribution within forms obtained via density functional theory (DFT) method. computational fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations performed applying (B3LYP/6‐311++G[d,p]/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level order electronic behavior compounds. These results demonstrated good agreement experimental data. Computational data discriminate (II) complex by some features, which may be promising catalytic field. selected play a function synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives microwave irradiation one‐pot reaction. The catalyst this application based on history properties expected theoretically. A condensation reaction 3‐methyl‐5‐pyrazolone, aromatic aldehyde, 5‐aminotetrazole carried out under mild conditions irradiation. All optimized among those variable Lewis acid catalysts comparison our new complexes. DOBPAPd displayed superiority overall trials high yield, short time, green (solvent H 2 O/EtOH). recovery hetero succeeded reused same efficiency up five times after that reduced. mechanism action proposed ability adding extra‐bonds over z ‐axis supported theoretical aspects.

Language: Английский

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