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Title

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

AuthorsSaravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, R.; García-Granda, Santiago CSIC ORCID CVN
KeywordsCrystallography
Docking
MPET
FT-Raman
FT-IR
Issue Date2015
PublisherElsevier
CitationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 139: 321-328 (2015)
AbstractConformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT–B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.
URIhttp://hdl.handle.net/10261/137397
DOIhttp://dx.doi.org/10.1016/j.saa.2014.12.026
Identifiersdoi: 10.1016/j.saa.2014.12.026
issn: 1386-1425
e-issn: 1873-3557
Appears in Collections:(CINN) Artículos
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