Abstract The selected diphenylacetamide derivatives were subjected to chromatographic and in silico approach in order to obtain significant information about their structure-activity relationships. As an early step in the assessment of their biological profile, drug-likeness and lead-likeness rules were performed, as well as determination of the bioactivity scores. The relationships between the obtained chromatographic parameters and the relevant software lipophilicity/pharmacokinetic/toxicity predictors of the studied derivatives were examined by linear regression and multivariate methods. Beside the satisfactory linear relationships obtained for each applied system, the multivariate methods gave more concrete relations between the analyzed parameters of biological activity. Higher similarity between the chromatographic parameters (R M 0, C 0), standard measure of lipophilicity and pharmacokinetic predictors was confirmed, while the chromatographic parameter m obtained in the same conditions exhibits better agreement with the bioactivity scores and toxicity parameters. Also, it was observed that the values of diphenylacetamide’s biological activity parameters are in the greatest extent conditioned by the polarity of the substituent presented in its molecule. Graphical Abstract

中文翻译：

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用计算机方法评估色谱参数作为二苯乙酰胺生物/药理学特征的描述符

摘要 对选定的二苯基乙酰胺衍生物进行色谱和计算机模拟，以获得有关其构效关系的重要信息。作为评估其生物学特征的早期步骤，执行了药物相似性和铅相似性规则，以及生物活性评分的确定。通过线性回归和多变量方法检查获得的色谱参数与所研究衍生物的相关软件亲脂性/药代动力学/毒性预测因子之间的关系。除了为每个应用系统获得令人满意的线性关系外，多元方法还给出了所分析的生物活性参数之间更具体的关系。色谱参数 (RM 0, C 0) 之间的相似性更高，亲脂性和药代动力学预测指标的标准测量得到证实，而在相同条件下获得的色谱参数 m 与生物活性评分和毒性参数表现出更好的一致性。此外，据观察，二苯基乙酰胺的生物活性参数值在最大程度上受其分子中存在的取代基极性的影响。图形概要