Quantum computational, spectroscopic, topological investigations and molecular docking studies on piperazine derivatives: A comparative study on Ethyl, Benzene and Furan sulfonyl Piperazine

Abstract

The hetero-cyclic aromatic compounds are largely acclimated for pharmaceutical and agrochemicals. Piperazine is a heterocyclic aromatic compound in affiliation with sulfonyl has pharmacological and therapeutic implementation. The title compound Ethyl sulfonyl piperazine (ESP), Benzene sulfonyl piperaine (BSP) and Furan sulfonyl pipierazine (FSP) are compared for their spectroscopic and topological behavior. DFT/B3LYP with the basis set 6–311++G(d,p) is used to optimize the structures and obtain their geometrical parameters. These compounds were characterized for assigning the vibrational modes and to augur their functional groups by FTIR and FT-Raman spectroscopic techniques. Their electronic effects are compared with the proficiency of frontier molecular orbital theory carried out by Gaussian 09 program. Global parameters are calculated to know the global reactivity and stability of the compounds. A multiwave function analyzer 3.6 is habituated to study and compare topological survey with the significance of Electron localization function (ELF), Local orbital locator (LOL), Electrostatic potential (ESP) and Total Density of states (TDOS) of ESP, BSP and FSP. ADME parameters are determined to know the viability of the compounds for its drug candidature. Molecular docking of ESP, BSP and FSP performed mutually with all the three PDB ID'S 4UGC, 5ZBH and 6UP8.