Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ACS Omega, Год журнала: 2024, Номер 9(6), С. 6466 - 6481

Опубликована: Фев. 1, 2024

The main target of the current framework is designing and synthesizing novel iron(III), cobalt(II), cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, antioxidant alternatives by means using DFT calculations molecular docking investigation. Thus, new complexes had been synthesized characterized various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV conductivity, magnetic testing, well thermal analysis. ligand exhibits monobasic bidentate OO donor properties toward metal core, shown its spectroscopic characteristics. use analysis techniques allows for identification characterization water molecules present inside complexes, determination their distribution patterns. structures free have verified through density functional theory (DFT) simulations. These simulations also provide a valuable understanding quantum chemical characteristics associated with these structures. In vitro experiments were conducted evaluate antioxidant, antifungal corresponding compounds. DATA revealed that heightened biological efficacy related unbound ligand. Furthermore, was done understand interactions between studied proteins derived Escherichia coli (pdb ID: 2vf5), Aspergillus flavus 3cku), humans 5IJT), which are considered be significant in drug design. Lastly, correlation efficacies data analyzed.

Язык: Английский

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Synthesis, characterization, DFT, biological activity evaluation, and molecular docking analysis of new 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes

Journal of Molecular Structure, Год журнала: 2023, Номер 1300, С. 137175 - 137175

Опубликована: Ноя. 28, 2023

Язык: Английский

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Synthesis of Novel Hydrazide–Hydrazone Compounds and In Vitro and In Silico Investigation of Their Biological Activities against AChE, BChE, and hCA I and II

ACS Omega, Год журнала: 2024, Номер 9(18), С. 20030 - 20041

Опубликована: Апрель 26, 2024

The abnormal levels of the human carbonic anhydrase isoenzymes I and II (hCA II) cholinesterase enzymes, namely, acetylcholinesterase (AChE) butyrylcholinesterase (BChE), are linked with various disorders including Alzheimer's disease. In this study, six new nicotinic hydrazide derivatives (7–12) were designed synthesized for first time, their inhibitory profiles against hCA I, II, AChE, BChE investigated by in vitro assays silico studies. structures novel molecules elucidated using spectroscopic techniques elemental analysis. These showed activities IC50 values ranging from 7.12 to 45.12 nM. Compared reference drug acetazolamide (AZA), compound 8 was most active inhibitor II. On other hand, it determined that tested ranged between 21.45 61.37 nM AChE 18.42 54.74 BChE. Among them, 12 potent BChE, nM, respectively. order better understand mode action these compounds, state-of-the-art molecular modeling also conducted.

Язык: Английский

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Recent advances on the DNA interaction properties of Schiff bases and their metal complexes

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(6)

Опубликована: Апрель 25, 2024

Cancer has become the second leading reason for death in world. Cell biology states that bulk of anti‐cancer medications focuses on DNA. A study how complexes metals interact with DNA is crucial creation effective chemotherapy drugs. The interactions Schiff base and their metal are a thrust area many researchers, papers have reported them. An amino molecule reacts carbonyl group to form variety chemicals called bases. Many studies shown bases compounds affect biological processes. Due potential use as novel reagents biotechnology medicine, research between transition nucleic acids grown significantly during past few decades. It was several may intercalate Small molecules can attach themselves through different ways, such intercalation groove binding. main method measure nuclease activity gel electrophoresis, ligand alone had much lower than complex. To set stage this analysis, brief overview provided. Further, review provides an brought forth by complexes. also draws attention new developments prospective bioactive core cleavage

Язык: Английский

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Advances in Coordination Chemistry of Schiff Base Complexes: A Journey from Nanoarchitectonic Design to Biomedical Applications

Topics in Current Chemistry, Год журнала: 2025, Номер 383(1)

Опубликована: Фев. 3, 2025

Язык: Английский

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Synthesis, spectro-themal characterization, DFT calculations and biochemical evaluation of a newly synthesized tridentate Schiff base transition metal complexes

Polyhedron, Год журнала: 2024, Номер 259, С. 117050 - 117050

Опубликована: Май 24, 2024

Язык: Английский

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Pyrazolone-Based Zn(II) Complexes Display Antitumor Effects in Mutant p53-Carrying Cancer Cells

Journal of Medicinal Chemistry, Год журнала: 2024, Номер 67(17), С. 15676 - 15690

Опубликована: Сен. 2, 2024

The synthesis and characterization of nine Schiff bases pyrazolone ligands HLn (n = 1–9) the corresponding zinc(II) complexes 1–9 composition [Zn(Ln)2] are reported. molecular structures 2, 3, 4, 8, 9 were determined by single-crystal X-ray diffraction analysis, highlighting in all cases a distorted tetrahedral geometry around Zn(II) ion. Density functional theory studies performed on both derived complexes. A mechanism dissociation hydrolyzation coordinated base is suggested, confirmed experimentally powder study photophysical studies. Complexes investigated vitro as anticancer agents, along with mutant p53 (mutp53) protein levels human cancer cell lines carrying R175H R273H mutp53 proteins. Only those highest ion release via have shown significant cytotoxic activity reduction levels.

Язык: Английский

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NNS donor bis Schiff base metal complexes and its Co3O4 and CuO nanoparticles: Synthesis, photocatalytic Activities, antioxidation and docking studies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 162, С. 112149 - 112149

Опубликована: Фев. 8, 2024

Язык: Английский

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Design, synthesis of antipyrine-based Schiff bases and investigation of their cholinesterase and carbonic anhydrase activities by in vitro and in silico approaches

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140599 - 140599

Опубликована: Ноя. 1, 2024

Язык: Английский

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Design, synthesis, structural characterization, in vitro anticancer activity and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives

Chemical Physics Impact, Год журнала: 2025, Номер unknown, С. 100829 - 100829

Опубликована: Янв. 1, 2025

Язык: Английский

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