English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The FT–IR, FT–Raman and UV–Vis spectra of 2E-1-(3-bromothiophene-2-yl)-3-(1, 3-benzodioxol-5-yl)prop-2-en-1-one (BTBD) have been performed experimentally and simulated theoretically. The present investigation focuses mainly on quantum chemical calculations and the spectral characteristics of the molecule. The observed and theoretical wavenumbers have been assigned to respective vibrational modes through potential energy distribution (PED). The non-linear optical (NLO) properties have been explored through the calculation of the first hyperpolarizability of the BTBD compound. In the MEP map, it is evident that the negative site located the carbonyl group and the positive site over the CH 2  group of 1, 3-benzodioxol, and all hydrogen atoms. From the HOMO–LUMO orbital investigation, the HOMO is caped on the C = O and C–C excluding the thiophene ring. The UV-Visible spectrum, the electronic properties which include wavelength, excitation energies, and oscillator strength were simulated via the DFT method. The antifungal ability of the molecule is predicted through  in vitro  evaluation toward four fungal strains. The NBO analysis confirms the hyper conjugative interaction and stabilization energy E (2). The  in vitro  anti-inflammatory activity was done via the protein denaturation assay method at various concentrations. Molecular docking studies were carried out to predict the active binding residues of the target.

polycyclic aromatic compounds

Spectral Characteristics, DFT Exploration, Electronic Properties, Molecular Docking and Biological Activity of 2E-1-(3-Bromothiophene-2-yl)-3-(1, 3-Benzodioxol-5-yl)Prop-2-en-1-One Molecule