Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

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dc.authoridSixto-Lopez, Yudibeth/0000-0001-8903-3834
dc.authoridC, Kamal/0000-0002-6097-665X
dc.authoridGanesan, venkatesh/0000-0002-0870-4542
dc.contributor.authorVennila, P.
dc.contributor.authorVenkatesh, G.
dc.contributor.authorSixto-Lopez, Yudibeth
dc.contributor.authorKamal, C.
dc.contributor.authorKaya, S.
dc.contributor.authorSerdaroglu, G.
dc.contributor.authorLanderos-Rivera, Bruno
dc.date.accessioned2024-10-26T18:10:51Z
dc.date.available2024-10-26T18:10:51Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractA novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP had been evaluated and characterized by following spectroscopic techniques, FT-IR, FT-Raman, UV and NMR. The MNP fundamental vibrational bands and their intensities have been interpreted with the assistance of optimizations and normal coordinate force field simulations based on density functional theory (DFT) with B3LYP function 6-311++G(d,p) basis set. In addition, the observed bands were compared to the calculated spectral data. The CAM-B3LYP/6-311++G(2df,pd) level calculations were used to look for chemical reactivity trends. The validity of the fundamental electronic structural principles Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity has also been discussed. NCIPLOT4 software was also used to create the NCI isosurfaces, which were then visualized with VMD. The nature of inter and intramolecular hydrogen bonds also been explored using natural bond orbital and Quantum Theory of Atoms in Molecules analysis. According to the MD simulation and molecular docking studies, the synthesized molecule appears to be a potential compound targeting the M1R and DRD2 proteins implicated in many diseases such as Alzheimer's disease, Parkinson's disease and schizophrenia. (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.131164
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85111490823
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131164
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30406
dc.identifier.volume1246
dc.identifier.wosWOS:000702899000007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMannich base
dc.subjectMolecular geometrical properties
dc.subjectQuantum chemical calculation
dc.subjectNatural bond Orbital
dc.subjectMolecular Docking
dc.titleSynthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol
dc.typeArticle

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