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All Journal Jurnal Riset Kimia JURNAL PHOTON
Zulmy, Winda Permata
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Agriculture, Biological Sciences & Forestry Chemistry Nursing Physics

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Synthesis of Pyridazinone Derivatives Substituted with Methoxy with Phenyl Hydrazine and In Silico Test of Anticancer Activity Zulmy, Winda Permata; Sholihah, Putri Mar Atus; Yuda Teruna, Hilwan; Jasril
Jurnal Riset Kimia Vol. 16 No. 2 (2025): September
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jrk.v16i2.809

Abstract

The synthesis of pyridazinone derivatives has gained increasing attention due to their diverse biological activities, particularly as anticancer agents. In this study, novel pyridazinone derivatives substituted with methoxy groups and phenyl hydrazine were synthesized through a multi-step reaction pathway, starting from methoxyacetophenone and glyoxylic acid, followed by cyclization and substitution reactions to yield the target compound 7-(2-methoxyphenyl)-2H-pyridazino[6,1-c][1,2,4]triazine-3(4H)-one. The synthesized compounds were characterized by melting point, TLC, HPLC, UV-Vis, FTIR, NMR, and MS analyses, confirming the expected structures. In silico evaluation was performed using molecular docking against estrogen receptor α (ERα) kinase domain (PDB ID: 1T46), a key protein in breast cancer progression. The docking results showed that the synthesized compounds exhibited strong binding affinities, with compound 8 displaying a binding free energy of –9.1971 kcal/mol and stable interactions with residues Cys673, Leu799, and Phe811. These values were superior compared to the natural ligand and comparable to the reference drug doxorubicin, indicating significant anticancer potential. The results suggest that structural modification of pyridazinone with methoxy and phenyl hydrazine substituents enhances its cytotoxic activity, making it a promising candidate for further development as an anticancer agent.
Synthesis and Molecular Docking Assay of 2-(3-3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetohydrazide as a candidate for breast anticancer Shalihah, Putri Mar Atus; Zulmy, Winda Permata; Hendra, Rudi; Jasril, Jasril
Photon: Jurnal Sain dan Kesehatan Vol. 16 No. 1 (2025): Journal Photon
Publisher : LPPM Universitas Muhammadiyah Riau

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37859/jp.v16i1.9167

Abstract

Pyridazinones are a class of heterocyclic compounds with broad biological activities, one of which is as an anticancer. This study synthesized N-acetohydrazide substituted pyridazinone derivatives and evaluated their potential as breast cancer therapy through molecular docking studies. The target compound, 2-(3-(3-methoxyphenyl)-6-oxopyridazine-1(6H)-yl)acetohydrazide(3), was synthesized through three reaction steps: condensation to form the pyridqzinone core, functionalization of ethyl chloroacetate at the nitrogen position, and substitution of the ethoxy group with hydrazine hydrate. The yield obtained was 48.14%. The purity of the synthesized compound was confirmed through melting point determination and high-performance liquid chromatohraphy (HPLC) analysis, which showed a single dominant peak. Structural elucidation using Fourier-transform infrared (FTIR), mass spectrometry (MS), proton nuclear magnetic resonance (1H-NMR), and carbon-13 nuclear magnetic resonance (13C-NMR) verified the expected structure.  Molecular tethering studies against tyrosine kinase (PDB ID: 3ERT) showed that compound (3) has a binding free energy of -7.93 kcal/mol, with two hydrogen bonds formed with residues Glu353 and Leu387. These results indicate that compound (3) has not shown better inhibitory activity than tamoxifen. Nonetheless, this compound fulfils good physicochemical characteristics based on Lipinski's rule, so it remains promising for further development.
Co-Authors Hendra, Rudi Jasril Jasril Jasril Jasril Shalihah, Putri Mar Atus Sholihah, Putri Mar Atus Yuda Teruna, Hilwan