N,N '-diaryl urea derivatives: Molecular docking, molecular properties prediction and anticancer evaluation


Kilic-Kurt Z., Bakar-Ates F., BAHAT M.

JOURNAL OF MOLECULAR STRUCTURE, vol.1193, pp.239-246, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1193
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2019.05.024
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.239-246
  • Keywords: Docking, Kinases, Anti-cancer, DFT calculations, Frontier orbitals, ANTITUMOR-ACTIVITY, TYROSINE KINASES, DRUG DISCOVERY, INHIBITOR, DESIGN, FAMILY, TARGET, IDENTIFICATION, COMBINATION, SUNITINIB
  • Gazi University Affiliated: Yes

Abstract

A series of diarylurea derivatives have been evaluated for their inhibitor activity against receptor tyrosine kinases and cytotoxicity on SW480 cancer cell line. Some of the analogues showed moderate cytotoxic activity with poor RTK inhibitory effects. Results of flow cytometry data suggested that the cytotoxic effects of the compounds are mediated by apoptosis. Moreover, the molecular geometry and electronic properties of each compounds were calculated at B3LYP/6-31G(d,p) level. The calculated structural parameters, dipole moment, HOMO and LUMO orbital energies were presented. (C) 2019 Elsevier B.V. All rights reserved.