Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors

Autores
Dutta Gupta, Sayan; Snigdha, D.; Mazaira, Gisela Ileana; Galigniana, Mario Daniel; Subrahmanyam, C. V. S.; Gowrishankar, N. L.; Raghavendra, N. M.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Heat shock protein 90 (Hsp90) is an emerging attractive target for the discovery of novel cancer therapeutic agents. Docking methods are powerful in silico tools for lead generation and optimization. In our mission to rationally develop novel effective small molecules against Hsp90, we predicted the potency of our designed compounds by Sybyl surflex Geom X docking method. The results of the above studies revealed that Schiff bases derived from 2,4-dihydroxy benzaldehyde/5-chloro-2,4-dihydroxy benzaldehyde demonstrated effective binding with the protein. Subsequently, a few of them were synthesized (1-10) and characterized by IR, (1)HNMR and mass spectral analysis. The synthesized molecules were evaluated for their potential to suppress Hsp90 ATPase activity by Malachite green assay. The anticancer studies were performed by 3-(4,5-dimethythiazol- 2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay method. The software generated results was in satisfactory agreement with the evaluated biological activity.
Fil: Dutta Gupta, Sayan. Osmania University; India
Fil: Snigdha, D.. Osmania University; India
Fil: Mazaira, Gisela Ileana. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Galigniana, Mario Daniel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental. Fundación de Instituto de Biología y Medicina Experimental. Instituto de Biología y Medicina Experimental; Argentina
Fil: Subrahmanyam, C. V. S.. Osmania University; India
Fil: Gowrishankar, N. L.. Swami Vivekananda Institute of Pharmaceutical Sciences; India
Fil: Raghavendra, N. M.. Osmania University; India
Materia
Geldanamicina
Hsp 90
Modelado Molecular
Sintesis
Antineoplastic Agents
Cell Line Tumor
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/22931
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/22931
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitorsDutta Gupta, SayanSnigdha, D.Mazaira, Gisela IleanaGaligniana, Mario DanielSubrahmanyam, C. V. S.Gowrishankar, N. L.Raghavendra, N. M.GeldanamicinaHsp 90Modelado MolecularSintesisAntineoplastic AgentsCell Line Tumorhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1Heat shock protein 90 (Hsp90) is an emerging attractive target for the discovery of novel cancer therapeutic agents. Docking methods are powerful in silico tools for lead generation and optimization. In our mission to rationally develop novel effective small molecules against Hsp90, we predicted the potency of our designed compounds by Sybyl surflex Geom X docking method. The results of the above studies revealed that Schiff bases derived from 2,4-dihydroxy benzaldehyde/5-chloro-2,4-dihydroxy benzaldehyde demonstrated effective binding with the protein. Subsequently, a few of them were synthesized (1-10) and characterized by IR, (1)HNMR and mass spectral analysis. The synthesized molecules were evaluated for their potential to suppress Hsp90 ATPase activity by Malachite green assay. The anticancer studies were performed by 3-(4,5-dimethythiazol- 2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay method. The software generated results was in satisfactory agreement with the evaluated biological activity.Fil: Dutta Gupta, Sayan. Osmania University; IndiaFil: Snigdha, D.. Osmania University; IndiaFil: Mazaira, Gisela Ileana. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Galigniana, Mario Daniel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental. Fundación de Instituto de Biología y Medicina Experimental. Instituto de Biología y Medicina Experimental; ArgentinaFil: Subrahmanyam, C. V. S.. Osmania University; IndiaFil: Gowrishankar, N. L.. Swami Vivekananda Institute of Pharmaceutical Sciences; IndiaFil: Raghavendra, N. M.. Osmania University; IndiaElsevier2014-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/22931Dutta Gupta, Sayan; Snigdha, D.; Mazaira, Gisela Ileana; Galigniana, Mario Daniel; Subrahmanyam, C. V. S.; et al.; Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors; Elsevier; Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie.; 68; 3; 4-2014; 369-3760753-33221950-6007CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0753332214000079info:eu-repo/semantics/altIdentifier/doi/10.1016/j.biopha.2014.01.003info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:35:56Zoai:ri.conicet.gov.ar:11336/22931instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:35:56.787CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
title Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
spellingShingle Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
Dutta Gupta, Sayan
Geldanamicina
Hsp 90
Modelado Molecular
Sintesis
Antineoplastic Agents
Cell Line Tumor
title_short Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
title_full Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
title_fullStr Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
title_full_unstemmed Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
title_sort Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors
dc.creator.none.fl_str_mv Dutta Gupta, Sayan
Snigdha, D.
Mazaira, Gisela Ileana
Galigniana, Mario Daniel
Subrahmanyam, C. V. S.
Gowrishankar, N. L.
Raghavendra, N. M.
author Dutta Gupta, Sayan
author_facet Dutta Gupta, Sayan
Snigdha, D.
Mazaira, Gisela Ileana
Galigniana, Mario Daniel
Subrahmanyam, C. V. S.
Gowrishankar, N. L.
Raghavendra, N. M.
author_role author
author2 Snigdha, D.
Mazaira, Gisela Ileana
Galigniana, Mario Daniel
Subrahmanyam, C. V. S.
Gowrishankar, N. L.
Raghavendra, N. M.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Geldanamicina
Hsp 90
Modelado Molecular
Sintesis
Antineoplastic Agents
Cell Line Tumor
topic Geldanamicina
Hsp 90
Modelado Molecular
Sintesis
Antineoplastic Agents
Cell Line Tumor
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Heat shock protein 90 (Hsp90) is an emerging attractive target for the discovery of novel cancer therapeutic agents. Docking methods are powerful in silico tools for lead generation and optimization. In our mission to rationally develop novel effective small molecules against Hsp90, we predicted the potency of our designed compounds by Sybyl surflex Geom X docking method. The results of the above studies revealed that Schiff bases derived from 2,4-dihydroxy benzaldehyde/5-chloro-2,4-dihydroxy benzaldehyde demonstrated effective binding with the protein. Subsequently, a few of them were synthesized (1-10) and characterized by IR, (1)HNMR and mass spectral analysis. The synthesized molecules were evaluated for their potential to suppress Hsp90 ATPase activity by Malachite green assay. The anticancer studies were performed by 3-(4,5-dimethythiazol- 2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay method. The software generated results was in satisfactory agreement with the evaluated biological activity.
Fil: Dutta Gupta, Sayan. Osmania University; India
Fil: Snigdha, D.. Osmania University; India
Fil: Mazaira, Gisela Ileana. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Galigniana, Mario Daniel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental. Fundación de Instituto de Biología y Medicina Experimental. Instituto de Biología y Medicina Experimental; Argentina
Fil: Subrahmanyam, C. V. S.. Osmania University; India
Fil: Gowrishankar, N. L.. Swami Vivekananda Institute of Pharmaceutical Sciences; India
Fil: Raghavendra, N. M.. Osmania University; India
description Heat shock protein 90 (Hsp90) is an emerging attractive target for the discovery of novel cancer therapeutic agents. Docking methods are powerful in silico tools for lead generation and optimization. In our mission to rationally develop novel effective small molecules against Hsp90, we predicted the potency of our designed compounds by Sybyl surflex Geom X docking method. The results of the above studies revealed that Schiff bases derived from 2,4-dihydroxy benzaldehyde/5-chloro-2,4-dihydroxy benzaldehyde demonstrated effective binding with the protein. Subsequently, a few of them were synthesized (1-10) and characterized by IR, (1)HNMR and mass spectral analysis. The synthesized molecules were evaluated for their potential to suppress Hsp90 ATPase activity by Malachite green assay. The anticancer studies were performed by 3-(4,5-dimethythiazol- 2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay method. The software generated results was in satisfactory agreement with the evaluated biological activity.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/22931
Dutta Gupta, Sayan; Snigdha, D.; Mazaira, Gisela Ileana; Galigniana, Mario Daniel; Subrahmanyam, C. V. S.; et al.; Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors; Elsevier; Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie.; 68; 3; 4-2014; 369-376
0753-3322
1950-6007
CONICET Digital
CONICET
url http://hdl.handle.net/11336/22931
identifier_str_mv Dutta Gupta, Sayan; Snigdha, D.; Mazaira, Gisela Ileana; Galigniana, Mario Daniel; Subrahmanyam, C. V. S.; et al.; Molecular docking study, synthesis and biological evaluation of Schiff bases as Hsp90 inhibitors; Elsevier; Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie.; 68; 3; 4-2014; 369-376
0753-3322
1950-6007
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0753332214000079
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.biopha.2014.01.003
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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