Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide


Creative Commons License

Eşme A. , Sagdinc S.

Journal of Molecular Structure, vol.1195, pp.451-461, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Review
  • Volume: 1195
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2019.06.019
  • Title of Journal : Journal of Molecular Structure
  • Page Numbers: pp.451-461
  • Keywords: N-(2-Hydroxyethyl) succinimide, NLO, UV-, Vis, RDG, PED, Molecular docking, LONG-ACTING ANTICONVULSANTS, ANTIMICROBIAL ACTIVITY, CRYSTAL-STRUCTURE, ALKYLATING GROUP, INHIBITOR

Abstract

The spectral, structural, and quantum properties of N-(2-Hydroxyethyl) succinimide (N2HES) were experimentally and theoretically. FT-IR and FT-Raman spectra of N2HES were recorded in the region 4000-400?cm−1 in solid phase and the UV-Vis spectrum the compound was recorded in ethanol in the region of 150–400 nm. Density functional theory (DFT) calculations at the level of B3LYP hybrid functional combined with the 6–311++G(d,p) basis set was used to supplement the experimental findings, and for further analysis of energetics, reactivity features, and nonlinear optical properties of N2HES. To obtain electronic transitions give rise to UV-Vis spectrum, time-dependent DFT was utilized at the same level of theory. The group contributions of the molecular orbitals are studied by using the total and the partial density of states. The intramolecular non-covalent interactions in N2HES were analyzed by using the reduced density gradient method. Moreover, molecular docking study was executed to evaluate the potential of the title molecule to bind to the HIV-1 Protease 1HSG receptor.