QSAR modeling of pyrazoline derivative as carbonic anhydrase inhibitors.

Carbonic anhydrase DFT MLR QSAR

Journal

Environmental science and pollution research international

ISSN: 1614-7499

Titre abrégé: Environ Sci Pollut Res Int

Pays: Germany

ID NLM: 9441769

Informations de publication

Date de publication:
05 Jul 2023

Historique:

received: 08 02 2023

accepted: 12 06 2023

medline: 5 7 2023

pubmed: 5 7 2023

entrez: 5 7 2023

Statut: aheadofprint

Résumé

The efficacy of 34 pyrazoline derivatives as carbonic anhydrase inhibitors was studied in silico. The quantum descriptors were calculated by the DFT/B3LYP method using the 6-31G(d) basis; the dataset was randomly divided into training and testing. By altering the compounds in the sets, four models were created, and they were then used to determine the predicted pIC50 values for the six chemicals in the test set. According to the OECD guidelines for QSAR model validation and the Golbraikh and Tropsha's criteria for model approval, each created model was independently validated both internally and externally, along with YRandomization. Model 3 is chosen because it has higher R

Identifiants

DOI: 10.1007/s11356-023-28277-3 PMID: 37405604

pubmed: 37405604

doi: 10.1007/s11356-023-28277-3

pii: 10.1007/s11356-023-28277-3

doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

Informations de copyright

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