Bio-Oriented Synthesis and Molecular Docking Studies of 1,2,4-Triazole Based Derivatives as Potential Anti-Cancer Agents against HepG2 Cell Line DOI Creative Commons
Naheed Akhter, Sidra Batool,

Samreen Gul Khan

et al.

Pharmaceuticals, Journal Year: 2023, Volume and Issue: 16(2), P. 211 - 211

Published: Jan. 30, 2023

Triazole-based acetamides serve as important scaffolds for various pharmacologically active drugs. In the present work, structural hybrids of 1,2,4-triazole and were furnished by chemically modifying 2-(4-isobutylphenyl) propanoic acid (1). Target compounds 7a-f produced in considerable yields (70-76%) coupling triazole compound 1 with different electrophiles under reaction conditions. These triazole-coupled acetamide derivatives verified physiochemical spectroscopic (HRMS, FTIR, 13CNMR, 1HNMR,) methods. The anti-liver carcinoma effects all against a HepG2 cell line investigated. Compound 7f, two methyl moieties at ortho-position, exhibited highest anti-proliferative activity among an IC50 value 16.782 µg/mL. most effective anti-cancer molecule, also had very low toxicity 1.190.02%. Molecular docking demonstrates that compounds, especially have excellent binding affinities -176.749 kcal/mol -170.066 to c-kit tyrosine kinase protein B, respectively. 7f is recognized suitable drug pharmacophore treatment hepatocellular carcinoma.

Language: Английский

Bio-Oriented Synthesis and Molecular Docking Studies of 1,2,4-Triazole Based Derivatives as Potential Anti-Cancer Agents against HepG2 Cell Line DOI Creative Commons
Naheed Akhter, Sidra Batool,

Samreen Gul Khan

et al.

Pharmaceuticals, Journal Year: 2023, Volume and Issue: 16(2), P. 211 - 211

Published: Jan. 30, 2023

Triazole-based acetamides serve as important scaffolds for various pharmacologically active drugs. In the present work, structural hybrids of 1,2,4-triazole and were furnished by chemically modifying 2-(4-isobutylphenyl) propanoic acid (1). Target compounds 7a-f produced in considerable yields (70-76%) coupling triazole compound 1 with different electrophiles under reaction conditions. These triazole-coupled acetamide derivatives verified physiochemical spectroscopic (HRMS, FTIR, 13CNMR, 1HNMR,) methods. The anti-liver carcinoma effects all against a HepG2 cell line investigated. Compound 7f, two methyl moieties at ortho-position, exhibited highest anti-proliferative activity among an IC50 value 16.782 µg/mL. most effective anti-cancer molecule, also had very low toxicity 1.190.02%. Molecular docking demonstrates that compounds, especially have excellent binding affinities -176.749 kcal/mol -170.066 to c-kit tyrosine kinase protein B, respectively. 7f is recognized suitable drug pharmacophore treatment hepatocellular carcinoma.

Language: Английский

Citations

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