探索来自海洋天然产品的生物活性酸作为向表皮生长因子受体的抗癌剂的潜力
Miah Roney1,2, Abdul Rashid Issahaku3,4, Akm Moyeenul Huq2,5
1Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang Al-Sultan Abdullah, Lebuhraya Tun Razak, Kuantan, Pahang Darul Makmur, Malaysia.
Journal of biomolecular structure & dynamics
|November 1, 2023
概括
海洋酸显示出作为向表皮生长因子受体 (EGFR) 的抗癌药物的潜力. 罗斯马林酸表现出有希望的结合性,药理动力学和毒性特征,用于进一步开发抗癌药物.
科学领域:
- 海洋天然产品 化学 化学
- 计算生化学计算生化学
- 药物发现 药物发现 药物发现
背景情况:
- 皮表皮生长因子受体 (EGFR) 信号驱动癌症通过转移,扩散和血管生成的进展.
- EGFR激活涉及细胞内激酶域的联结,二元化和自酸化.
研究的目的:
- 从海洋衍生的酸中确定针对EGFR的新型抗癌化合物.
- 使用in-silico方法选和评估潜在的候选药物.
主要方法:
- 关于海洋化合物的文献综述.
- 使用CB-Dock进行in-silico分子对接.
- ADME,毒性,药物相似性和分子动力学 (MD) 模拟.
主要成果:
- 审查了14种化合物;对接确定了与EGFR的强有力的结合相互作用.
- 与埃尔洛丁尼布相比,原酸,奇科里酸和罗斯马林酸显示出更高的结合能和结合.
- 罗斯马林酸显示出有利的药理动力学和急性毒性概况,MD模拟证实了复杂的稳定性.
结论:
- 海洋酸,特别是罗斯马林酸,是EGFR向癌症治疗的有希望的候选者.
- 进一步的体外和体外验证是有必要的,以证实计算发现.
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