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http://hdl.handle.net/10261/137397
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dc.contributor.author | Saravanan, R. R. | - |
dc.contributor.author | Seshadri, S. | - |
dc.contributor.author | Gunasekaran, S. | - |
dc.contributor.author | Mendoza-Meroño, Rafael | - |
dc.contributor.author | García-Granda, Santiago | - |
dc.date.accessioned | 2016-09-28T10:32:26Z | - |
dc.date.available | 2016-09-28T10:32:26Z | - |
dc.date.issued | 2015 | - |
dc.identifier | doi: 10.1016/j.saa.2014.12.026 | - |
dc.identifier | issn: 1386-1425 | - |
dc.identifier | e-issn: 1873-3557 | - |
dc.identifier.citation | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 139: 321-328 (2015) | - |
dc.identifier.uri | http://hdl.handle.net/10261/137397 | - |
dc.description.abstract | Conformational 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. | - |
dc.description.sponsorship | The authors thank Misrimal Navajee Munoth Jain Engineering College Management, Thoraipakkam, Chennai 600 097, India for their support. We thank financial support from Spanish Ministerio de Economía y Competitividad (MAT2010-15094, Factoría de Cristalización – Consolider Ingenio 2010, FEDER funds. | - |
dc.publisher | Elsevier | - |
dc.rights | closedAccess | - |
dc.subject | Crystallography | - |
dc.subject | Docking | - |
dc.subject | MPET | - |
dc.subject | FT-Raman | - |
dc.subject | FT-IR | - |
dc.title | Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1016/j.saa.2014.12.026 | - |
dc.date.updated | 2016-09-28T10:32:27Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Factoría Española de Cristalización | - |
dc.contributor.funder | Misrimal Navajee Munoth Jain Engineering College (India) | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
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