Bober Katarzyna, Bębenek Ewa, Boryczka Stanisław
Department of Analytical Chemistry, School of Pharmacy with the Division of Laboratory Medicine, Medical University of Silesia in Katowice, Jagiellońska 4, 41-200 Sosnowiec, Poland.
Department of Organic Chemistry, School of Pharmacy with the Division of Laboratory Medicine, Medical University of Silesia in Katowice, Jagiellońska 4, 41-200 Sosnowiec, Poland.
J Anal Methods Chem. 2019 Mar 3;2019:1297659. doi: 10.1155/2019/1297659. eCollection 2019.
The problem of designing a new drug is nowadays very important for researches representing many branches of science. This work considers the usefulness of the analytical method such as thin-layer chromatography for the lipophilicity of newly synthesized compounds, betulin derivatives, which could be potential drugs with anticancer activity. The two mobile phases were used for the purpose of experimental determination of lipophilicity for mono- and diesters investigated. The first mobile phase consists of acetate and Tris buffer, whilst the second consists of 1,4-dioxane and acetate buffer. The value of the retardation factor was recalculation into the value, and then values were obtained by extrapolating acetone or 1,4-dioxane concentration to zero. The chromatographic data of lipophilicity were correlated with theoretically obtained values of ALOGPS, AClogP, miLogP, ALOGP, MLOGP, XLOGP2, and XLOGP3. The particular correlation equations were obtained. The cluster analysis was also used to find similarity between the esters investigated on the basis of the experimental or theoretical value of lipophilicity obtained. The good correlation between experimentally and theoretically calculated lipophilicity gives the possibility of prediction of this value on the basis of the correlation equation. On the basis of similarity analysis was stated strong connections between the structure and the value of lipophilicity, for both experimental and theoretical values.
如今，设计新药的问题对于代表众多科学分支的研究来说非常重要。这项工作考虑了诸如薄层色谱等分析方法对于新合成化合物桦木醇衍生物亲脂性的实用性，这些衍生物可能是具有抗癌活性的潜在药物。使用两种流动相来实验测定所研究的单酯和二酯的亲脂性。第一种流动相由乙酸盐和Tris缓冲液组成，而第二种由1,4 - 二氧六环和乙酸盐缓冲液组成。阻滞因子的值被重新计算为(logP)值，然后通过将丙酮或1,4 - 二氧六环浓度外推至零来获得(logP)值。亲脂性的色谱数据与理论上获得的ALOGPS、AClogP、miLogP、ALOGP、MLOGP、XLOGP2和XLOGP3值相关。得到了特定的相关方程。聚类分析也被用于根据所获得的亲脂性实验值或理论值来发现所研究酯之间的相似性。实验计算和亲脂性理论计算之间的良好相关性使得基于相关方程预测该值成为可能。基于相似性分析表明，对于实验值和理论值，结构和亲脂性值之间都存在紧密联系。
