title: Pharmacological classification and activity evaluation of furan and thiophene amide derivatives applying semi-empirical ab initio molecular modeling methods.
abstract: Pharmacological and physicochemical classification of the furan and thiophene amide derivatives by multiple regression analysis and partial least square (PLS) based on semi-empirical ab initio molecular modeling studies and high-performance liquid chromatography (HPLC) retention data is proposed. Structural parameters obtained from the PCM (Polarizable Continuum Model) method and the literature values of biological activity (antiproliferative for the A431 cells) expressed as LD(50) of the examined furan and thiophene derivatives was used to search for relationships. It was tested how variable molecular modeling conditions considered together, with or without HPLC retention data, allow evaluation of the structural recognition of furan and thiophene derivatives with respect to their pharmacological properties.
authors: POLPHARMA SA Pharmaceutical Works, Starogard Gdanski 83-200, Poland.
authors: Leszek
authors: L
authors: Bober
authors: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University of Gdansk, Gdansk 80-416, Poland.
authors: Piotr
authors: P
authors: Kawczak
authors: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University of Gdansk, Gdansk 80-416, Poland.|Department of Health Sciences, Division of Human Anatomy and Physiology, Pomeranian University of Slupsk, Slupsk 76-200, Poland.
authors: Tomasz
authors: T
authors: Baczek
mesh_terms: D000577:Amides / Q000737:chemistry*; D000970:Antineoplastic Agents / Q000737:chemistry; D045744:Cell Line, Tumor; D002626:Chemistry, Pharmaceutical; D002845:Chromatography; D002851:Chromatography, High Pressure Liquid; D005663:Furans / Q000737:chemistry*; D006801:Humans; D016018:Least-Squares Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012044:Regression Analysis; D013876:Thiophenes / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D000577:Amides; D000970:Antineoplastic Agents; D005663:Furans; D013876:Thiophenes; D014867:Water