Phenolic Compounds and Skin Permeability: An In Silico Investigation

Background: The skin is the largest organ of body and provides main barrier between internal external environment. Assessment permeability critical importance for understanding predicting in vivo efficacy bioavailability bioactive phenolic compounds. Objectives: This study investigated relationship compounds using silico methods. Methods: Screening was performed on 475 randomly selected Molecules were expressed SMILE format downloaded from Phenol-Explorer Database (version 3.6, 2016). Then, their determined by linear model quantitative structure-activity (QSAR). obtained results normal distribution correlation with pharmacological properties. Results: Our investigation showed that ferulate hydroxycinnamic acid derivatives most important subclass a -1.65 cm/s. lipophilicity, water solubility, synthetic accessibility, evaluated. statistical analysis revealed highest associated three parameters: topological polar surface area (TPSA), molecular weight, lipophilicity (iLog P). Conclusion: cutaneous depended several chemical parameters molecule used. classification according to structures proved wide variability this permeability.