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药物信息学方法用于对Kovidra进行查

Pallavi More-Adate¹, Kiran Bharat Lokhande^2,3, Ashish Shrivastava²

¹School of Health Sciences and Technology, Dr. Vishwanath Karad MIT World Peace University, Pune, India.

Journal of biomolecular structure & dynamics

|June 8, 2023

概括

来自Bauhinia variegata的植物化学物质显示出潜在的三阴性乳腺癌新型治疗方法,通过向瘤抑制蛋白p53. 计划进行进一步的研究,以开发这些植物性化合物成为有效的癌症药物.

科学领域:

植物化学植物化学
计算化学计算化学
在瘤学瘤学.

背景情况:

乳腺癌是全球最常见的癌症,需要新的治疗策略.
基于植物的药物为传统的癌症治疗提供了一个有希望的替代方案.
瘤抑制蛋白p53在癌症的发展和进展中起着至关重要的作用.

研究的目的:

选 Bauhinia variegata 的植物成分,以检测它们对调节瘤抑制蛋白 p53.3 的潜力.
使用in-silico分析开发有效,药效强大的小类药物化合物,以p53为向.

主要方法:

对Bauhinia variegata提取物进行in-silico分析,以确定针对p53.3的化合物.
植物化学评估,抗氧化性质评估,甲醇和水性提取物的LC50确定.
气色谱-质谱 (GCMS) 分析以确定二次代谢物.
分子动力学 (MD) 模拟和结合自由能计算 (Prime MM/GBSA) 以验证结合亲和力.

主要成果:

甲醇和Bauhinia variegata的水性提取物表现出细胞毒性特征 (LC50值分别为325.33微克/毫升和361.15微克/毫升).
在GCMS分析中,发现了57种二次代谢物,其中4种化合物对p53具有显著的结合亲和力 (范围从-8.15到-5.40 kcal/mol).
植物化合物2对p53显示出最高的结合自由能量 (-67.09 ± 4.87 kcal/mol),具有有利的药理动力学和类似药物的特性,以及低急性毒性 (LD50 670-3100 mg/kg).

结论:

来自Bauhinia variegata的可用药物植物化学物质显示出作为三阴性乳腺癌治疗的主要候选者的潜力.
这些发现需要进一步进行体外和体内研究,以开发新的乳腺癌治疗方法.
波希尼亚多种子代表了潜在的抗癌化合物的宝贵来源,其向的目标是p53.

关键词:

宝希尼亚有各种各样的种类.三重阴性乳腺癌是什么?动态模拟和MM/GBSA自由能量计算.分子对接的分子对接.瘤抑制蛋白质p53的作用

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