Determination of the interactions of a schiff base with different targets via molecular docking and cytotoxic activity studies

IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of the Indian Chemical Society Pub Date : 2024-09-30 DOI:10.1016/j.jics.2024.101401
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Abstract

The pyrimidine nucleus is a vital pharmacophore that exhibits excellent pharmacological activity. A Schiff base containing a pyrimidine nucleus was obtained in two steps. This compound was assessed on the human prostate (PC3) and liver (HepG2) cancer cell lines using the MTT method. The prepared compound 3 was determined to have a high cytotoxic effect towards prostate cancer with an IC50 value of 9.32 μM. Since experimental prostate and liver cancer studies were examined, the molecular docking study's target structures were determined accordingly. In molecular docking studies, compound 3 interacted in silico with the crystal structure of the human HER2 kinase domain (PDB Id: 3PP0), the crystal structure of VEGFR-2 (PDB Id: 4ASD), and the crystal structure of EGFR tyrosine kinase (PDB Id: 4HJO), respectively. As a result of these interactions, binding energy values were calculated, and binding modes were determined. Additional in vitro and in vivo experiments targeting other cancer cell lines will provide deeper insight into the anticancer spectrum of this compound and new studies on this compound will be planned in the following years. Furthermore, optimizing and studying such pyrimidine-based Schiff base compounds for improved selectivity and potency against prostate cancer is also considered to be valuable as it may increase the potential to capture potential drug candidates.

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通过分子对接和细胞毒性活性研究确定裂烷碱与不同靶标的相互作用
嘧啶核是一种重要的药源,具有出色的药理活性。我们通过两个步骤获得了含有嘧啶核的希夫碱。利用 MTT 法对该化合物在人类前列腺癌(PC3)和肝癌(HepG2)细胞系中的活性进行了评估。经测定,制备的化合物 3 对前列腺癌具有较高的细胞毒性作用,IC50 值为 9.32 μM。由于对前列腺癌和肝癌进行了实验研究,因此分子对接研究的靶标结构也相应确定。在分子对接研究中,化合物 3 分别与人 HER2 激酶结构域的晶体结构(PDB Id:3PP0)、血管内皮生长因子受体-2 的晶体结构(PDB Id:4ASD)和表皮生长因子受体酪氨酸激酶的晶体结构(PDB Id:4HJO)发生了相互作用。通过这些相互作用,计算出了结合能值,并确定了结合模式。针对其他癌细胞系的更多体外和体内实验将使我们对该化合物的抗癌谱有更深入的了解,并计划在接下来的几年中对该化合物进行新的研究。此外,优化和研究此类嘧啶基希夫碱化合物以提高其对前列腺癌的选择性和效力也被认为是非常有价值的,因为这可能会增加捕获潜在候选药物的潜力。
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来源期刊
CiteScore
3.50
自引率
7.70%
发文量
492
审稿时长
3-8 weeks
期刊介绍: The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.
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