Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Feizi-Dehnayebi, Mehran; Munawar, Khurram Shahzad; Atalay, Şehriman; Dege, Necmi; Guliyeva, Naila; Sultan, Akbar

doi:10.1016/j.molstruc.2024.139747

Journal of Molecular Structure

2025

DOI: 10.1016/j.molstruc.2024.139747

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Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

Muhammad Nawaz Tahir,

Muhammad Ashfaq,

Mehran Feizi-Dehnayebi

et al.

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2025

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Cited by 9 publications

References 48 publications

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Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches

El‐Remaily,

Eskander,

Alzahrani

et al. 2024

Applied Organom Chemis

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Two novel Cr (III) and Ru (III) salen complexes based on {3,4‐Bis‐[(5‐chloro‐2‐hydroxy‐benzylidene)‐amino]‐phenyl}‐phenyl‐methanone ligand (CSAB) were synthesized. The complexes were characterized using various spectral and analytical methods. The catalytic performance of the CSAB complexes was investigated via a four‐component condensation reaction involving aromatic aldehydes, rhodamine, morpholine, and 5‐aminotetrazole under mild, environmentally friendly conditions. Different Lewis acids, bases, ionic liquid catalysts, solvents, and catalyst amounts were assessed to optimize the reaction parameters. Both catalyst systems demonstrated robust catalytic activity under strictly managed conditions, with the heterogeneous catalyst CSAB‐Ru showing superior efficacy compared to the homogeneous CSAB‐Cr catalyst. The study confirmed the catalytic capabilities of both complexes and evaluated their recyclability and reusability. The heterogeneous catalyst (CSAB‐Ru) could be reused seven times, whereas the homogeneous catalyst (CSAB‐Cr) could be recycled four times. Both complexes demonstrated strong catalytic activity and selectivity, resulting in high product yields. The study provides insights into the synthetic applications of novel CSAB complexes, highlighting their potential in organic transformations. It emphasizes their ease of use, safety, stability, component availability, quick reaction times, and high yields, making them promising for future industrial applications.

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Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches

El‐Remaily,

Eskander,

Alzahrani

et al. 2024

Applied Organom Chemis

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Crystal structure, DFT and Hirshfeld surface analysis of acylpyrazolone based square pyramidal Cu(II) complex: In-vitro anticancer activity

Barad,

Jadeja,

Butcher

2025

Inorganica Chimica Acta

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Triazole allied organosilane: Synthesis, photophysical study to detect sulphur 80 % WDG fungicide and molecular docking

Singh,

Sharma,

Selvaraj

et al. 2025

Journal of Organometallic Chemistry

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Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

Cited by 9 publications

References 48 publications

Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches

Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches

Crystal structure, DFT and Hirshfeld surface analysis of acylpyrazolone based square pyramidal Cu(II) complex: In-vitro anticancer activity

Triazole allied organosilane: Synthesis, photophysical study to detect sulphur 80 % WDG fungicide and molecular docking

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