title: QSRR and QSAR Studies of Antitumor Drugs in View of their Biological Activity Prediction.
abstract: BACKGROUND
  The QSRRs and QSARs are relatively new approaches to relate internal chemical structure and particular biological activity. This methodology is based on theory that mechanisms which took place into chromatography column are similar to those that occur in a living organism at the molecular level, for example when compounds penetrate into cells.
  
  
  OBJECTIVE
  In this paper, we aim to describe different cytostatic activities of selected anticancer drugs as QSRR and QSAR models, and prove usefulness of connected QSRR and QSAR methodology in different types of studies.
  
  
  METHODS
  Chromatographic experiments using gradient RP-HPLC method and different C18 stationary phases were performed. As a result we obtained retention parameter log kw. Moreover, to calculate descriptors, which characterize lipophilicity of analyzed antitumor drugs, DryLab program was utilized. Molecular modeling studies were performed by using HyperChem program. Dragon software was used to calculate structural descriptors, and then selected descriptors were used to build QSRR and QSAR models. Obtained data were analyzed by multiple regression analysis (MLR).
  
  
  RESULTS
  Experimental log kw and predicted log kw from QSRR models developed, were further used in QSAR analysis. The goodness of fit was in the range of R2= 0.75 - 0.95, and the predictive performance of the models was Q2 = 0.6 - 0.81.
  
  
  CONCLUSIONS
  Both QSRR and QSAR strategies presented in this paper, allowed predicting HPLC retention parameters and cytotoxic activities of anticancer medicines without the necessity to carry out time-consuming and expensive experimental tests.
authors.forename: Paulina
authors.initials: P
authors.lastname: Szatkowska-Wandas
authors.affiliation: Department of Toxicology, Faculty of Pharmacy, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University, Torun, Poland. kobamar@cm.umk.pl.
authors.forename: Marcin
authors.initials: M
authors.lastname: Koba
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Smolinski
authors.forename: Jacek
authors.initials: J
authors.lastname: Wandas
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D019008:Drug Resistance, Neoplasm; D006367:HeLa Cells; D006801:Humans; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents