Water mediated synthesis of 6-amino-5-cyano-2-oxo-<i>N</i>-(pyridin-2-yl)-4-(<i>p</i>-tolyl)-2H-[1,2′-bipyridine]-3-carboxamide and 6-amino-5-cyano-4-(4-fluorophenyl)-2-oxo-<i>N</i>-(pyridin-2-yl)-2H-[1,2′-bipyridine]-3-carboxamide - An experimental and computational studies with non-linear optical (NLO) and molecular docking analyses

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dc.contributor.authorJayarajan, Ramasamy
dc.contributor.authorSatheeshkumar, Rajendran
dc.contributor.authorKottha, Thirumalaswamy
dc.contributor.authorSubbaramanian, Sabarinathan
dc.contributor.authorSayin, Koray
dc.contributor.authorVasuki, Gnanasambandam
dc.date.accessioned2025-01-23T19:53:52Z
dc.date.available2025-01-23T19:53:52Z
dc.date.issued2020
dc.description.abstract6-Amino-5-cyano-2-oxo-N-(pyridin-2-yl)-4-(p-tolyl)-2H-[1,2'-bipyridine]-3-carboxamide and 6-amino-5cyano-4-(4-fluorophenyl)-2-oxo-N-(pyridin-2-yl)-2H-[1,2'-bipyridine]-3-carboxamide were synthesized through three-component reaction between N-1,N-3-di(pyridin-2-yl)-malonamide, aldehyde and malononitrile in water using triethylamine as a base at room temperature. Synthesized compounds were characterized by using different techniques (FT-IR, NMR and X-ray diffraction). Additionally, the mentioned compounds were investigated by computational chemistry methods. Obtained results were supported with calculated results. Additionally, NLO properties and molecular docking analyses of related compounds were examined in detail. The binding modes of the compounds 4a and 4b were explored with the colchicine binding site of tubulin, from molecular docking studies, remarkable interactions have been observed for 4a and 4b near to the colchicines binding site of tubulin that may contribute to the inhibition of tubulin polymerization and anticancer activity. (c) 2019 Elsevier B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.saa.2019.117861
dc.identifier.eissn1873-3557
dc.identifier.issn1386-1425
dc.identifier.urihttps://doi.org/10.1016/j.saa.2019.117861
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/100676
dc.identifier.wosidWOS:000513007800100
dc.language.isoen
dc.revistaSpectrochimica acta part a-molecular and biomolecular spectroscopy
dc.rightsacceso restringido
dc.subjectMulticomponent reaction
dc.subjectFT-IR and NMR analyses
dc.subjectX-ray structures
dc.subjectModelling studies
dc.subjectNLO properties
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleWater mediated synthesis of 6-amino-5-cyano-2-oxo-<i>N</i>-(pyridin-2-yl)-4-(<i>p</i>-tolyl)-2H-[1,2′-bipyridine]-3-carboxamide and 6-amino-5-cyano-4-(4-fluorophenyl)-2-oxo-<i>N</i>-(pyridin-2-yl)-2H-[1,2′-bipyridine]-3-carboxamide - An experimental and computational studies with non-linear optical (NLO) and molecular docking analyses
dc.typeartículo
dc.volumen229
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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