6323-43-9Relevant academic research and scientific papers
Investigation on spectra (UV–Vis, vibrational, NMR, HRMS), electronic structure (DFT calculations), molecular docking and antidiabetic activity of N-((benzo[d]thiazol-2-ylthio)methyl)-N-cyclohexylcyclohexanamine – A Mannich base
Boobalan, Maria Susai,Devi, Krishnan Sarojini,Subramani, Palaniappan,Sundaraganesan, Namadevan,Tamilvendan, Dhanapal
, (2020)
A new Mannich base molecule of N-((benzo[d]thiazol-2-ylthio)methyl)-N-cyclohexylcyclohexanamine (ICF) has been synthesized and spectroscopic characterization such as FT-IR, FT-Raman, UV–Vis, NMR, mass and TG/DSC were investigated. The spectroscopic quantum chemical calculations namely simulation of vibrational spectrum, UV–Vis, NMR have been carried out and compared with the experimental observations. Other theoretical predictions such as Equilibrium Geometry, chemical reactivity, molecular electrostatic potential, frontier molecular orbital analysis and natural bond orbital analysis (NBO) have been computed and investigated using the density functional theoretical (DFT) methods. The computed entities and experimental results the consistently have good agreement with each other. The excited properties of ICF have been calculated using the TDDFT calculations. The molecular docking studies used to simulate the protein-ligand interactions have been analyzed with Schr?dinger software.
