QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method

Andrey A. Toropov, Jovana B. Veselinović, Aleksandar M. Veselinović, Filip N. Miljković, Alla P. Toropova

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A series of 53 1,2,4-benzotriazines as inhibitors of the sarcoma family of protein tyrosine kinases have been studied. The Monte Carlo method has been used as a tool to build up the quantitative structure-activity relationships for appropriate inhibition activity. The QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system. Three various splits into training and test sets have been examined. The statistical quality of all build models is very good. The best calculated model had following statistical parameters: r 2 = 0.9843, q 2 = 0.9831 for the training set and r 2 = 0.9488, q 2 = 0.9300 for the test set. The structural indicators (alerts) for the increase and decrease in the inhibition activity have been defined. The computer-aided design of new potential sarcoma inhibitor derivatives has been presented by using defined structural alerts.

Original languageEnglish
Pages (from-to)283-290
Number of pages8
JournalMedicinal Chemistry Research
Volume24
Issue number1
DOIs
Publication statusPublished - 2015

Fingerprint

Monte Carlo Method
Triazines
Quantitative Structure-Activity Relationship
Sarcoma
Monte Carlo methods
Computer-Aided Design
Molecular Structure
Protein-Tyrosine Kinases
Molecular structure
Computer aided design
Derivatives

Keywords

  • Benzotriazines
  • CORAL software
  • Monte Carlo method
  • QSAR
  • SMILES

ASJC Scopus subject areas

  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry

Cite this

Toropov, A. A., Veselinović, J. B., Veselinović, A. M., Miljković, F. N., & Toropova, A. P. (2015). QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method. Medicinal Chemistry Research, 24(1), 283-290. https://doi.org/10.1007/s00044-014-1132-8

QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method. / Toropov, Andrey A.; Veselinović, Jovana B.; Veselinović, Aleksandar M.; Miljković, Filip N.; Toropova, Alla P.

In: Medicinal Chemistry Research, Vol. 24, No. 1, 2015, p. 283-290.

Research output: Contribution to journalArticle

Toropov, AA, Veselinović, JB, Veselinović, AM, Miljković, FN & Toropova, AP 2015, 'QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method', Medicinal Chemistry Research, vol. 24, no. 1, pp. 283-290. https://doi.org/10.1007/s00044-014-1132-8
Toropov, Andrey A. ; Veselinović, Jovana B. ; Veselinović, Aleksandar M. ; Miljković, Filip N. ; Toropova, Alla P. / QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method. In: Medicinal Chemistry Research. 2015 ; Vol. 24, No. 1. pp. 283-290.
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