A new series of sulfa drugs containing pyrazolyl acylthiourea moiety: Synthesis, experimental and theoretical spectral characterization and molecular docking studies


KOCA İ. , Yigitcan S., GÜMÜŞ M. , GÖKCE H., SERT Y.

JOURNAL OF MOLECULAR STRUCTURE, vol.1204, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1204
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.127479
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE

Abstract

Ten new molecules of sulfa drugs including pyrazolyl acylthiourea groups (3a-3j) were synthesized and characterized with the help of elemental analysis, HRMS, FT-IR, H-1 NMR, C-13 NMR and UV measurements. Theoretical calculations were carried out by DFT method using B3LYP functional and 6-311 + G(d,p) basis set. For theoretical IR, NMR (with GIAO method), UV, NLO, MEP, HOMO-LUMO energies analysis of 3a 3j compounds were performed over the optimized structures. Additionally, molecular docking studies were performed to explain the interaction between title molecules and four receptors such as 1UY6, 1YET, 5AML and 3HS4. (C) 2019 Elsevier B.V. All rights reserved.