title: Modeling the drugs' passive transfer in the body based on their chromatographic behavior.
abstract: One of the most challenging aims in modern analytical chemistry and pharmaceutical analysis is to create models for drugs' behavior based on simulation experiments. Since drugs' effects are closely related to their molecular properties, numerous characteristics of drugs are used in order to acquire a model of passive absorption and transfer in the human body. Importantly, such direction in innovative bioanalytical methodologies is also of stressful need in the area of personalized medicine to implement nanotechnological and genomics advancements. Simulation experiments were carried out by examining and interpreting the chromatographic behavior of 113 analytes/drugs (400 observations) in RP-HPLC. The dataset employed for this purpose included 73 descriptors which are referring to the physicochemical properties of the mobile phase mixture in different proportions, the physicochemical properties of the analytes and the structural characteristics of their molecules. A series of different software packages was used to calculate all the descriptors apart from those referring to the structure of analytes. The correlation of the descriptors with the retention time of the analytes eluted from a C4 column with an aqueous mobile phase was employed as dataset to introduce the behavior models in the human body. Their evaluation with a Partial Least Squares (PLS) software proved that the chromatographic behavior of a drug on a lipophilic stationary and a polar mobile phase is directly related to its drug-ability. At the same time, the behavior of an unknown drug in the human body can be predicted with reliability via the Artificial Neural Networks (ANNs) software.
authors.affiliation: Laboratory of Pharmaceutical Analysis, Department of Pharmaceutical Technology, School of Pharmacy, Faculty of Health Sciences, Aristotle University of Thessaloniki, 54124, Greece.
authors.forename: Maria G
authors.initials: MG
authors.lastname: Kouskoura
authors.affiliation: Department of Pharmaceutical Technology, School of Pharmacy, Faculty of Health Sciences, Aristotle University of Thessaloniki, 54124, Greece.
authors.forename: Kyriakos G
authors.initials: KG
authors.lastname: Kachrimanis
authors.affiliation: Laboratory of Pharmaceutical Analysis, Department of Pharmaceutical Technology, School of Pharmacy, Faculty of Health Sciences, Aristotle University of Thessaloniki, 54124, Greece. Electronic address: amarkopo@pharm.auth.gr.
authors.forename: Catherine K
authors.initials: CK
authors.lastname: Markopoulou
mesh_terms: D002851:Chromatography, High Pressure Liquid; D056148:Chromatography, Reverse-Phase; D003198:Computer Simulation; D006801:Humans; D016018:Least-Squares Analysis; D008954:Models, Biological; D008958:Models, Molecular; D015394:Molecular Structure; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations
keywords: ANNs; Butyl column; Drug-likeness; PLS; RP-HPLC