Electronic properties (in different solvents), spectroscopic progression and evaluation on 4-morpholinepropane sulfonic acid along with molecular docking analysis

Abstract

Spectroscopic analysis was undertaken on the title molecule 4-Morpholinepropane sulfonic Acid (4MPSA). To predict molecular structure and vibrational spectrum, the.DFT (B3LYP) system on 6-311++G (d, p) basis set was used. The compound 4-Morpholinepropane sulfonic Acid (4MPSA) are investigated by IR and Raman spectra. Electronic transition was interpreted utilizing UV–vis spectra. The label compound’s geometry was optimized. VEDA program was used to enumerate vibrational assignments along with potential energy distribution. NBO thoroughly explored the transfer of charges. The estimated energies of HOMO and LUMO represents the Electron excitation properties. Investigation of Molecular Electrostatic Potential was carried out. Interpretation of ELF and LOL as well as drug likeness is also performed. Molecular docking study was used to determine the hydrogen bond- lengths and binding-energy of the study molecule(4MPSA) in order to investigate its biological behavior.