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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/22931
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:06:08Zoai: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:34982025-09-29 10:06:08.739CONICET 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) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.070432 |