Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, Spectral Analysis, and Molecular Docking Studies on (E)–2–(1–(4–Fluorophenyl)Ethylidene) Hydrazine Carbothioamide
Synthesis, X-ray crystallography, spectral analysis, and molecular docking analysis on (E)–2–(1–(4–fluorophenyl) ethylidene) hydrazine carbothioamide (EFEHC) are performed. Thiosemicarbazones are a class of small molecules used as anticancer therapeutics. The FT–IR and FT-Raman spectra of EFEHC have been recorded in 4000–400 and 4000–100 cm–1, respectively. The present communication deals with the quantum chemical calculations of energies, geometrical structure, and vibrational wavenumbers of EFEHC using the density functional (DFT/B3LYP) method with 6–31G (d, p) basis set. The conformational analysis gives the energy values based on the change in the position of atoms in the EFEHC molecule. Hirshfeld surface analysis (HSs) is used to discuss the evaluation of intermolecular interactions. Molecular docking analysis of the small molecule EFEHC with macromolecule HMG–CoA protein showed that this is a good molecule and is suitable for anti-cholesterol targets.
How to Cite
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
© Journal of Scientific Research
Articles published in the "Journal of Scientific Research" are Open Access articles under a Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0). This license permits use, distribution and reproduction in any medium, provided the original work is properly cited and initial publication in this journal. In addition to that, users must provide a link to the license, indicate if changes are made and distribute using the same license as original if the original content has been remixed, transformed or built upon.