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<p>Formulation of a new composite based on chitosan (Cs) with heterocyclic aldehydes (thiophen, ferrocene, and chloroquinoline) has been prepared and investigated via different techniques: FTIR, XRD, SEM, and TGA. The neutral red uptake assay was utilized to evaluate the <i>in vitr</i>o anticancer activity of chitosan aldehyde derivatives: <b>Cs/thio-aldehyde(1)</b>, <b>Cs/ferro-aldehyde(2)</b>, and <b>Cs/chloro-aldehyde(3)</b> on human cancer cell lines, namely Caco-2, MDA-MB-231, and HepG2. Compounds <b>1</b>, <b>2</b>, and <b>3</b> showed more inhibitory influence on Caco-2 and HepG2 growth, while compound <b>3</b> revealed more cytotoxicity contra MDA-MB-231 cells compared with doxorubicin. Relative to control values, the qRT-PCR results showed that compounds <b>1</b> and <b>3</b> significantly affected the up regulation of JNK and p53 genes and the down regulation of the ERK gene in treated cells. Thus, these results demonstrated that the examined compounds <b>1</b> and <b>3</b> triggered apoptosis via controlling the JNK/ERK-p53 signaling axis and decreased the growth of Caco-2, MDA-MB-231, and HepG2 cells. Also, these biological studies confirmed through molecular docking and DFT calculation with different proteins and showed that <b>Cs/thio (1)</b> is the most reactive compound with short bond length and less energy gap (Eg) (0.18518) than <b>Cs/chloro (3)</b> with energy gap (Eg) (-0.71892) descriptors, which showed excellent correlation with experimental results.</p>

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Synthesis, In Vitro Evaluation, Molecular Docking, and DFT Studies of Chitosan Aldehyde Derivatives as Anticancer Agents Via Modulation of the JNK/ERK-p53 Signaling Axis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月20日

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  • Ghada H. Elsayed,
  • Marwa El-Hussieny,
  • Sawsan Dacrory

摘要

Formulation of a new composite based on chitosan (Cs) with heterocyclic aldehydes (thiophen, ferrocene, and chloroquinoline) has been prepared and investigated via different techniques: FTIR, XRD, SEM, and TGA. The neutral red uptake assay was utilized to evaluate the in vitro anticancer activity of chitosan aldehyde derivatives: Cs/thio-aldehyde(1), Cs/ferro-aldehyde(2), and Cs/chloro-aldehyde(3) on human cancer cell lines, namely Caco-2, MDA-MB-231, and HepG2. Compounds 1, 2, and 3 showed more inhibitory influence on Caco-2 and HepG2 growth, while compound 3 revealed more cytotoxicity contra MDA-MB-231 cells compared with doxorubicin. Relative to control values, the qRT-PCR results showed that compounds 1 and 3 significantly affected the up regulation of JNK and p53 genes and the down regulation of the ERK gene in treated cells. Thus, these results demonstrated that the examined compounds 1 and 3 triggered apoptosis via controlling the JNK/ERK-p53 signaling axis and decreased the growth of Caco-2, MDA-MB-231, and HepG2 cells. Also, these biological studies confirmed through molecular docking and DFT calculation with different proteins and showed that Cs/thio (1) is the most reactive compound with short bond length and less energy gap (Eg) (0.18518) than Cs/chloro (3) with energy gap (Eg) (-0.71892) descriptors, which showed excellent correlation with experimental results.