One of medicinal chemistry’s top priorities is the discovery of new molecules with anticancer potential. Compounds that interact with DNA are an intriguing family of chemotherapeutic medications used to treat cancer. Studies in this area have uncovered a plethora of potential anticancer medicines, such as groove binding, alkylating, and intercalator compounds. The anticancer activity of DNA intercalators (molecules that intercalate between DNA base pairs) has drawn special interest. The current study investigated the promising anticancer drug 1,3,5-Tris(4-carboxyphenyl)benzene (H3BTB) against breast and cervical cancer cell lines. In addition, 1,3,5-Tris(4-carboxyphenyl)benzene binds to DNA by groove binding. The binding of H3BTB to DNA was found to be significant which unwinds the DNA helix. Considerable electrostatic and non-electrostatic contributions were present in the binding’s free energy. The cytotoxic potential of H3BTB is effectively demonstrated by the computational study outcomes, which include molecular docking and molecular dynamics (MD) simulations. The minor groove binding for the H3BTB–DNA complex is supported by molecular docking research. This study will promote empirical investigation into the synthesis of metallic and non-metallic H3BTB derivatives and their potential use as bioactive molecules for the treatment of cancer.

中文翻译：

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1,3,5-三（4-羧基苯基）苯与 DNA 结合的分子光谱学证据：通过建模研究的抗癌潜力以及插层的比较结合特征

药物化学的首要任务之一是发现具有抗癌潜力的新分子。与 DNA 相互作用的化合物是一个有趣的用于治疗癌症的化疗药物家族。该领域的研究发现了大量潜在的抗癌药物，例如沟结合、烷化和嵌入化合物。DNA 嵌入剂（嵌入 DNA 碱基对之间的分子）的抗癌活性引起了特别的兴趣。目前的研究调查了有前途的抗癌药物 1,3,5-Tris(4-carboxyphenyl)benzene (H3BTB) 对乳腺癌和宫颈癌细胞系的作用。此外，1,3,5-Tris(4-carboxyphenyl)benzene 通过凹槽结合与 DNA 结合。发现 H3BTB 与 DNA 的结合很重要，这会解开 DNA 螺旋。结合的自由能中存在相当大的静电和非静电贡献。计算研究结果有效地证明了 H3BTB 的细胞毒性潜力，其中包括分子对接和分子动力学 (MD) 模拟。分子对接研究支持 H3BTB-DNA 复合物的小沟结合。本研究将促进对金属和非金属 H3BTB 衍生物的合成及其作为生物活性分子治疗癌症的潜在用途的实证研究。分子对接研究支持 H3BTB-DNA 复合物的小沟结合。本研究将促进对金属和非金属 H3BTB 衍生物的合成及其作为生物活性分子治疗癌症的潜在用途的实证研究。分子对接研究支持 H3BTB-DNA 复合物的小沟结合。本研究将促进对金属和非金属 H3BTB 衍生物的合成及其作为生物活性分子治疗癌症的潜在用途的实证研究。