Unveiling the structural and theoretical properties of 6-(2-fluoro-3-methylpyridin-4-yl)-2-(4-methoxyphenyl)-N-phenylquinoline-4-carboxamide compound as Sonic Hedgehog protein inhibitor: Synthesis, SCXRD, HSA, DFT, Docking and ADMET studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141495 - 141495

Published: Jan. 1, 2025

Language: Английский

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Pyrrolidine‐Derived 1,2,3‐Triazolyl Organosilane as ‘Turn‐On’ Fluorescence Sensor for Zn(II) Ion: Synthesis, Antioxidant, Molecular Docking and DFT Studies

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(4)

Published: March 10, 2025

ABSTRACT The article emphasises the synthesis of pyrrolidine‐derived 1,2,3‐triazolyl organosilane 5 which was well characterised by utilising spectroscopic techniques such as NMR ( 1 H and 13 C), IR, elemental analysis, UV–visible, fluorescence mass spectrometry. molecule exhibits exceptional sensitivity to Zn 2+ in comparison other ions, is demonstrated spectroscopy UV–visible with detection limits 3.622 × 10 −7 1.893 M, respectively. binding stoichiometry comes out be 1:1 using Job's plot approach accordingly metal–ligand complex synthesised then characterised. Further, notable antioxidant property examined DPPH assay. ‘Molecular docking’ used determine interactions superoxide dismutase (SOD) (PDB ID‐1Z9P).

Language: Английский

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Structural elucidation, Hirshfeld surface, DFT, molecular docking and molecular dynamics studies of a novel thiazole derivative as anti-cancer drug

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140793 - 140793

Published: Nov. 1, 2024

Language: Английский

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Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate: Crystal structure, optical properties, quantum computational investigation, electrical and biological study

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: 575, P. 122438 - 122438

Published: Nov. 7, 2024

Language: Английский

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