Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods

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. St...

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Detalles Bibliográficos
Autores principales: Bober, Leszek, Kawczak, Piotr, Baczek, Tomasz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3397488/
https://www.ncbi.nlm.nih.gov/pubmed/22837656
http://dx.doi.org/10.3390/ijms13066665
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author Bober, Leszek
Kawczak, Piotr
Baczek, Tomasz
author_facet Bober, Leszek
Kawczak, Piotr
Baczek, Tomasz
author_sort Bober, Leszek
collection PubMed
description 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.
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spelling pubmed-33974882012-07-26 Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods Bober, Leszek Kawczak, Piotr Baczek, Tomasz Int J Mol Sci Article 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. Molecular Diversity Preservation International (MDPI) 2012-05-30 /pmc/articles/PMC3397488/ /pubmed/22837656 http://dx.doi.org/10.3390/ijms13066665 Text en © 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Bober, Leszek
Kawczak, Piotr
Baczek, Tomasz
Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title_full Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title_fullStr Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title_full_unstemmed Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title_short Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
title_sort pharmacological classification and activity evaluation of furan and thiophene amide derivatives applying semi-empirical ab initio molecular modeling methods
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3397488/
https://www.ncbi.nlm.nih.gov/pubmed/22837656
http://dx.doi.org/10.3390/ijms13066665
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AT kawczakpiotr pharmacologicalclassificationandactivityevaluationoffuranandthiopheneamidederivativesapplyingsemiempiricalabinitiomolecularmodelingmethods
AT baczektomasz pharmacologicalclassificationandactivityevaluationoffuranandthiopheneamidederivativesapplyingsemiempiricalabinitiomolecularmodelingmethods

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