Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine

Abstract This research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)- N -methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to assess the stable interaction energy and intermolecular hydrogen bond geometry for its dimeric structure. The monomer and dimer optimizations of the molecule have been calculated by the DFT method using various functionals such as B3LYP, B3PW91, mPW1PW91 and M06-2X. Although the minimum energy optimization was calculated at the B3LYP functional, the BSSE-corrected and uncorrected interaction energies of the dimer structure were more effectively obtained with the M062X functional. This assured us a test of the efficiency of M06-Class functional calculations on intermolecular interactions of strongly bound systems. Additionally, the molecular docking study was done between our molecule (ligand) and the previously studied and known as cortisone reductase 11β-Hydroxysteroid dehydrogenase type 1 (receptor, 11-β-HSD1: PDB-2ILT).