Synthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136751 - 136751

Published: Sept. 30, 2023

Language: Английский

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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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Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(5)

Published: Feb. 27, 2024

A consistent series of Pt (II) polypyridyl complexes (i.e., LDP‐10–25 ), previously obtained and characterized by our research group, underwent extensive biological investigations to verify their activity profile as target‐based anticancer agents. Preliminary in vitro screening at 10 μM against three tumor cell lines known overexpress DNA G‐4 (MDA‐MB 231, U87, U2‐OS) pointed out that four them, namely, LDP‐15 , LDP‐16 LDP‐24 LDP‐25 had promising cytotoxic compared with cisplatin. Therefore, these compounds were selected for continuous assays the same morphological analyses on U2‐OS cells showed IC 50 values micromolar range remarkable changes nuclei shape cytoskeleton integrity, respectively. Docking studies supported idea antiproliferative could be attributed interaction via a hybrid binding mode intended molecular target, G‐4. In addition, silico ADME‐Tox profiling no risk tumorigenic, irritant, or reproductive effects title compounds. DFT calculations used structural characteristics investigate electronic behavior. Overall, results obtained, both experimentally theoretically, indicate useful further study potential therapeutic

Language: Английский

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A Hydrazone Derivative: Synthesis, Crystal Structure, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis and Computational Study

Journal of Structural Chemistry, Journal Year: 2024, Volume and Issue: 65(1), P. 92 - 106

Published: Jan. 1, 2024

Language: Английский

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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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Synthesis, Molecular Docking, and Biological Evaluation of Novel Anthranilic Acid Hybrid and Its Diamides as Antispasmodics

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(18), P. 13855 - 13855

Published: Sept. 8, 2023

The present article focuses on the synthesis and biological evaluation of a novel anthranilic acid hybrid its diamides as antispasmodics. Methods: Due to predicted in silico methods spasmolytic activity, we synthesized molecule 2-(3-chlorophenyl)ethylamine. obtained was then applied acylation with different acyl chlorides. Using analysis, pharmacodynamic profiles compounds were predicted. A thorough conducted assessing their vitro antimicrobial, cytotoxic, anti-inflammatory ex vivo activity. Density functional theory (DFT) calculation, including geometry optimization, molecular electrostatic potential (MEP) surface, HOMO-LUMO analysis for using B3LYP/6-311G(d,p) method explore electronic behavior, reactive regions, stability chemical reactivity compounds. Furthermore, docking simulation along viscosity measurement indicated that newly interact DNA via groove binding mode. results from all experiments demonstrate inherit spasmolytic, capabilities, making them excellent candidates future medications.

Language: Английский

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One-dimensional polymer of copper with salicylic acid and pyridine linkers: Synthesis, characterizations, solid state assembly investigation by hirshfeld surface analysis, and computational studies

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1297, P. 136956 - 136956

Published: Oct. 28, 2023

Language: Английский

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In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1330, P. 141356 - 141356

Published: Feb. 21, 2025

Language: Английский

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Synthesis of oxadiazole derivatives: Anti-bacterial, DNA binding and in silico molecular modelling approaches

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139350 - 139350

Published: July 18, 2024

Language: Английский

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