Evaluation of solvent effect on the effective interactions of Isotretinoin and Tretinoin: Isomeric forms of vitamin A,Heliyon

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Evaluation of solvent effect on the effective interactions of Isotretinoin and Tretinoin: Isomeric forms of vitamin A
Heliyon ( IF 3.4 ) Pub Date : 2024-02-01 , DOI: 10.1016/j.heliyon.2024.e25174
H Sahrai ₁ , R Kian _{2,

3,

4} , A N Shamkhali _{5,

6} , R Kheradmand _{2,

3} , M S Zakerhamidi _{2,

3}

Affiliation

Vitamin A and its derivatives are effective in many medical dermatology treatments. Isotretinoin and Tretinoin, as medication and therapeutic agents, are widely applied in dermatology to treat a variety of skin cancers and disorders. In this regards, solvent as a complex environment can surround solute molecules and change their function. For this reason, the function of medication molecules as solute highly depends on their biochemical structure and the surrounding environment. The main purpose of this study is to investigate the effective interactions between the solvent molecules with Isotretinoin and Tretinoin medications. The evaluation of the spectral characteristics based on Linear Solvation Energy Relationship (LSER) models of Kamlet–Abboud–Taft and Catalán, as well as estimating the dipole moments based on the solvatochromic method were carried out. The findings revealed that specific interactions (solvent acidity and solvent basicity), exert a greater influence than non-specific interactions (polarity/polarizability). According to the dipole moments variations, the Intra-molecular Charge Transfer (ICT) process is possible. Solvent-accessible surfaces provided a better assessment of active group sites. Furthermore, density functional theory (DFT) calculations were used to gain a profound understanding of the experimental results. The insights from this research can be valuable for pharmacists and chemists working on the development of novel medications or practical applications.

中文翻译：

溶剂对异维A酸和维A酸有效相互作用的影响评价：维生素A的异构形式

维生素 A 及其衍生物在许多皮肤病医学治疗中均有效。异维A酸和维A酸作为药物和治疗剂，广泛应用于皮肤科治疗多种皮肤癌和疾病。在这方面，溶剂作为一个复杂的环境可以包围溶质分子并改变其功能。因此，药物分子作为溶质的功能很大程度上取决于其生化结构和周围环境。本研究的主要目的是研究溶剂分子与异维A酸和维A酸药物之间的有效相互作用。基于 Kamlet-Abboud-Taft 和 Catalán 的线性溶剂化能量关系 (LSER) 模型评估光谱特性，并基于溶剂化显色方法估计偶极矩。研究结果表明，特定相互作用（溶剂酸性和溶剂碱性）比非特定相互作用（极性/极化性）产生更大的影响。根据偶极矩的变化，分子内电荷转移（ICT）过程是可能的。溶剂可及的表面可以更好地评估活性基团位点。此外，使用密度泛函理论（DFT）计算来加深对实验结果的理解。这项研究的见解对于致力于开发新药物或实际应用的药剂师和化学家来说非常有价值。

更新日期：2024-02-01

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