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Updated: Sep 9, 2025

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使用基于胆的深溶解剂对功能组对药物溶解性的影响
Prathiksha Prabhakar1, Anantharaj Ramalingam2
1Department of Chemical Engineering, Sri Sivasubramaniya Nadar College of Engineering, Rajiv Gandhi Salai (OMR), Kalavakkam, Chennai, Tamil Nadu, 603110, India.
Journal of molecular modeling
|September 2, 2025
概括
深度溶解剂 (DES) 显示为可溶性较低的药物的可溶性. 胆化物 (ChCl) 与特定的键供体相结合,通过利用分子相互作用有效地提高了药物的溶解性.
科学领域:
- 计算化学
- 制药科学
- 材料科学
背景情况:
- 药物溶解仍然是制药研究中的一个关键挑战,阻碍了有效的治疗方法的开发.
- 通过化物 (ChCl) 和各种键捐赠剂 (HBD) 形成的深度溶解剂 (DES) 提供了一种解决药物不溶性的新方法.
- 了解DES成分和药物分子之间的分子相互作用对于优化溶解度至关重要.
研究的目的:
- 使用DES研究35种水不可溶药物的西格玛表面,西格玛概况和西格玛潜力.
- 探索键供体和受体对分子水平上药物的溶解性的影响.
- 确定有希望的DES配方,以提高难以溶解药物的溶性.
主要方法:
- 使用COSMOthermX和TURBOMOLE进行数据处理和COSMO模拟来评估溶解效应.
- 使用密度函数理论 (DFT) 与BP86函数和TZVP基础集进行几何优化.
- 在COSMOthermX中使用BP_TZVP_19.ctd参数化生成COSMO文件.
主要成果:
- 胆 (ChCl) 由于强烈的结能力,与含有基 (- COOH),氨基 (- NH2) 和基 (- OH) 的药物产生了强烈的相互作用.
- 药物中HBD和HBA的存在显著影响其在DES中的溶解性.
- 酸性,酒精性和胺基性DES配方显示为不易溶解药物的载体.
结论:
- 酸性,酒精性和胺基性DES被认为是改善难溶性药物的潜在载体.
- 这项研究强调了了解DES的生理化学特征的必要性,以最大限度地提高药物的溶解性.
- 对药物与DES相互作用的分子层面见解是开发有效药物输送系统的关键.
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