article · Molecules
A novel series of 1,2,3-triazole-containing hybrid molecules was synthesised using copper-catalysed azide-alkyne cycloaddition reactions. Computational density functional theory methods were used to examine the structural geometry and light absorption profiles of the resulting compounds. The synthetic molecules were evaluated in laboratory tests against three human cancer cell lines, specifically liver cancer (HepG-2), colon cancer (HCT-116), and breast adenocarcinoma (MCF-7). Among the evaluated molecules, compound 7 displayed the strongest cytotoxic response across all three cell lines, achieving potency levels close to the standard chemotherapeutic drug doxorubicin. In addition, molecular docking simulations into the epidermal growth factor receptor active site were carried out to identify potential binding mechanisms. Based on these biological and computational assessments, compounds 5, 6, and 7 represent potential lead candidates for the future development of anticancer treatments.
Cancer remains a major global health challenge requiring the ongoing creation of effective therapies. By combining chemical synthesis with computational modelling and cell testing, this work identifies specific chemical compounds that show cytotoxic potency comparable to an existing clinical drug. These findings provide clear structural starting points for researchers aiming to design new therapeutic options for liver, colon, and breast cancers.
This research provides early-stage lead compounds for potential use in oncology drug discovery programmes. Pharmaceutical companies and biotechnology developers seeking target molecules against liver, colon, or breast cancer could utilise these hybrid structures for further chemical optimisation. However, the work represents very early-stage discovery, having only demonstrated activity in laboratory cell cultures and computational docking models, meaning substantial preclinical and clinical evaluation is required before real-world therapeutic application.
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In an effort to improve and achieve biologically active anticancer agents, a novel series of 1,2,3-triazole-containing hybrids were designed and efficiently synthesized <i>via</i> the Cu-catalyzed azide-alkyne cycloaddition (CuAAC) reaction of substituted-arylazides with alkyne-functionalized pyrazole-[1,2,4]-triazole hybrids. The structure geometry of these new clicked 1,2,3-triazoles was explored by density functional theory (DFT) using the B3LYP/6-311++G(d,p) level; also, the potential activity of the compounds for light absorption was simulated by time-dependent DFT calculations (TD-DFT). The antitumor impacts of the newly synthesized compounds were <i>in vitro</i> estimated to be towards the human liver cancer cell line (HepG-2), the human colon cancer cell line (HCT-116), and human breast adenocarcinoma (MCF-7). Among the tested compounds, conjugate <b>7</b> was the most potent cytotoxic candidate towards HepG-2, HCT-116, and MCF-7, with IC<sub>50</sub> = 12.22, 14.16, and 14.64 µM, respectively, in comparison to that exhibited by the standard drug doxorubicin (IC<sub>50</sub> = 11.21, 12.46, and 13.45 µM). Finally, a molecular docking study was conducted within the epidermal growth factor receptor (EGFR) active site to suggest possible binding modes. Hence, it could conceivably be hypothesized that analogies <b>7</b>, <b>6,</b> and <b>5</b> could be considered as decent lead candidate compounds for anticancer agents.
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DOI: 10.3390/molecules26030708
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