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• W4306247405 abstract "• Vibrational spectra, electronic excitation properties of ESP, BSP and FSP were analysed • Topology analyses were studied and compared with all the three compounds • Proteins and its residues were studied by Ramachandran plot • ADME properties were analysed for all the title compounds • Drug- Receptor interactions were reported through molecular docking investigations 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 behaviour. 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. Spectroscopic studies of the title compounds Ethyl, Benzene and Furan Sulfonyl Piperazine are studied with the help of FTIR and FT Raman spectra. Surface analyzes are done and compared for all the title compounds by mapping ELF, LOL, ESP and TDOS. Electronic studies and reactive sites are found by UV-Vis spectra and global reactivity parameters and biologically active sites are conformed by ADME parameters. Molecular docking are performed with the title ligands with proteins 4UGC, 5ZBH and 6UP8 separately with each ligand. The stability of the proteins suitable for docking is confirmed with Ramachandran plot." @default.
• W4306247405 created "2022-10-15" @default.
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• W4306247405 date "2023-02-01" @default.
• W4306247405 modified "2023-09-29" @default.
• W4306247405 title "Quantum computational, spectroscopic, topological investigations and molecular docking studies on piperazine derivatives: A comparative study on Ethyl, Benzene and Furan sulfonyl Piperazine" @default.
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• W4306247405 doi "https://doi.org/10.1016/j.molstruc.2022.134324" @default.
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