Exploring the Therapeutic Potential of Ginkgo biloba Polyphenols in Targeting Biomarkers of Colorectal Cancer: An In-silico Evaluation.

Sarra Hamdani, Hocine Allali, Salim Bouchentouf
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Abstract

Background: Colorectal cancer (CRC) is a major contributor to cancer-related deaths worldwide, driving the need for effective anticancer therapies with fewer side effects. The exploration of Ginkgo biloba, a natural source, offers a hopeful avenue for novel treatments targeting key colorectal biomarkers involved in CRC treatment.

Objective: The aim of this study was to explore the binding affinity of natural molecules derived from G. biloba to essential biomarkers associated with CRC, including Kirsten rat sarcoma virus, neuroblastoma RAS mutations, serine/threonine-protein kinase B-Raf, phosphatidylinositol 3'-kinase, and deleted colorectal cancer, using molecular docking. The focus of this research was to evaluate how effectively these molecules bind to specified targets in order to identify potential inhibitors for the treatment of CRC.

Methods: A total of 152 polyphenolic compounds from G. biloba were selected and subjected to molecular docking simulations to evaluate their interactions with CRC-related biomarkers. The docking results were analysed to identify ligands exhibiting strong affinities towards the targeted genes, suggesting potential inhibitory effects.

Results: Docking simulations unveiled the strong binding affinities between selected polyphenolic compounds derived from G. biloba and genes associated with CRC. The complex glycoside structures that are found in flavonols are of significant importance. These compounds, including derivatives with distinctive arrangements, exhibited promising docking scores, signifying substantial interactions with the targeted biomarkers.

Conclusion: The study demonstrates the potential of G. biloba-derived molecules as effective anticancer agents for colorectal cancer. The identified ligands exhibit strong interactions with crucial CRC-related biomarkers, suggesting potential inhibition ability. Further in vitro and in vivo investigations are needed to validate and build upon these promising findings, advancing the development of novel and efficient CRC therapies.

探索银杏叶多酚针对结直肠癌生物标志物的治疗潜力:一项模拟评估。
背景:结直肠癌(CRC)是造成全球癌症相关死亡的主要原因,因此需要副作用较小的有效抗癌疗法。探索银杏叶这一天然来源为针对 CRC 治疗中涉及的关键结直肠生物标志物的新型疗法提供了一条充满希望的途径:本研究的目的是利用分子对接技术探索银杏叶天然分子与与 CRC 相关的重要生物标志物的结合亲和力,这些生物标志物包括 Kirsten 大鼠肉瘤病毒、神经母细胞瘤 RAS 突变、丝氨酸/苏氨酸蛋白激酶 B-Raf、磷脂酰肌醇 3'- 激酶和删除的结直肠癌。这项研究的重点是评估这些分子如何有效地与特定靶点结合,以确定治疗 CRC 的潜在抑制剂:方法:从双叶桉叶中筛选出 152 种多酚化合物并进行分子对接模拟,以评估它们与 CRC 相关生物标志物之间的相互作用。通过分析对接结果,确定了对靶基因具有强亲和力的配体,这表明它们具有潜在的抑制作用:结果:对接模拟揭示了从银杏叶中提取的某些多酚化合物与 CRC 相关基因之间的强结合亲和力。黄酮醇中复杂的苷结构具有重要意义。这些化合物(包括具有独特排列的衍生物)显示出良好的对接得分,表明它们与目标生物标志物之间存在实质性的相互作用:结论:这项研究证明了双叶皂苷分子作为有效抗癌剂治疗结直肠癌的潜力。已鉴定的配体与关键的 CRC 相关生物标志物有很强的相互作用,这表明它们具有潜在的抑制能力。还需要进一步的体外和体内研究来验证和巩固这些有希望的发现,从而推动新型高效结直肠癌疗法的开发。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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