Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, Spectral Analysis, and Molecular Docking Studies on (E)–2–(1–(4–Fluorophenyl)Ethylidene) Hydrazine Carbothioamide

Authors

  • M. Sivasubramanian Department of Physics, Government Arts College (Autonomous), Kumbakonam, India–612002 (Affiliated to Bharathidasan University, Tiruchirappalli)
  • R. R. Saravanan Department of Physics, Meenakshi Chandrasekaran College of Arts and Science, Pattukkottai, Thanjavur, Tamil Nadu, India– 614626 (Affiliated to Bharathidasan University, Tiruchirappalli)
  • R. Mendoza–Meroñob Department of Physical and Analytical Chemistry, University Oviedo, C/ Julian Claveria, 8, 33006, Oviedo (Asturias), Spain

DOI:

https://doi.org/10.3329/jsr.v14i2.57111

Abstract

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.

Downloads

Download data is not yet available.
Abstract
88
pdf
72

Downloads

Published

2022-05-01

How to Cite

Sivasubramanian, M., Saravanan, R. R. ., & Mendoza–Meroñob, R. . (2022). Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, Spectral Analysis, and Molecular Docking Studies on (E)–2–(1–(4–Fluorophenyl)Ethylidene) Hydrazine Carbothioamide. Journal of Scientific Research, 14(2), 545–558. https://doi.org/10.3329/jsr.v14i2.57111

Issue

Section

Section A: Physical and Mathematical Sciences