Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231

Recent drug discovery efforts are highly focused towards identification, design, and synthesis of small molecules as anticancer agents. With this aim, we recently designed and synthesized novel compounds with high efficacy and specificity for the treatment of breast tumors. Based on the obtained res...

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Main Authors: Vincenza Barresi, Carmela Bonaccorso, Domenico A. Cristaldi, Maria N. Modica, Nicolò Musso, Valeria Pittalà, Loredana Salerno, Cosimo G. Fortuna
Format: Article
Language:English
Published: Wiley 2017-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2017/9729284
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author Vincenza Barresi
Carmela Bonaccorso
Domenico A. Cristaldi
Maria N. Modica
Nicolò Musso
Valeria Pittalà
Loredana Salerno
Cosimo G. Fortuna
author_facet Vincenza Barresi
Carmela Bonaccorso
Domenico A. Cristaldi
Maria N. Modica
Nicolò Musso
Valeria Pittalà
Loredana Salerno
Cosimo G. Fortuna
author_sort Vincenza Barresi
collection DOAJ
description Recent drug discovery efforts are highly focused towards identification, design, and synthesis of small molecules as anticancer agents. With this aim, we recently designed and synthesized novel compounds with high efficacy and specificity for the treatment of breast tumors. Based on the obtained results, we constructed a Volsurf+ (VS+) model using a dataset of 59 compounds able to predict the in vitro antitumor activity against MCF-7 cancer cell line for new derivatives. In the present paper, in order to further verify the robustness of this model, we report the results of the projection of more than 150 known molecules and 9 newly synthesized compounds. We predict their activity versus MCF-7 cell line and experimentally verify the in silico results for some promising chosen molecules in two human breast cell lines, MCF-7 and MDA-MB-231.
format Article
id doaj-art-f710bcb8e9fb4c159cdaf77ef3796c2d
institution Kabale University
issn 2090-9063
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language English
publishDate 2017-01-01
publisher Wiley
record_format Article
series Journal of Chemistry
spelling doaj-art-f710bcb8e9fb4c159cdaf77ef3796c2d2025-02-03T06:08:30ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/97292849729284Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231Vincenza Barresi0Carmela Bonaccorso1Domenico A. Cristaldi2Maria N. Modica3Nicolò Musso4Valeria Pittalà5Loredana Salerno6Cosimo G. Fortuna7Department of Biomedical and Biotechnological Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Chemical Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Chemical Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Biomedical and Biotechnological Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Chemical Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyRecent drug discovery efforts are highly focused towards identification, design, and synthesis of small molecules as anticancer agents. With this aim, we recently designed and synthesized novel compounds with high efficacy and specificity for the treatment of breast tumors. Based on the obtained results, we constructed a Volsurf+ (VS+) model using a dataset of 59 compounds able to predict the in vitro antitumor activity against MCF-7 cancer cell line for new derivatives. In the present paper, in order to further verify the robustness of this model, we report the results of the projection of more than 150 known molecules and 9 newly synthesized compounds. We predict their activity versus MCF-7 cell line and experimentally verify the in silico results for some promising chosen molecules in two human breast cell lines, MCF-7 and MDA-MB-231.http://dx.doi.org/10.1155/2017/9729284
spellingShingle Vincenza Barresi
Carmela Bonaccorso
Domenico A. Cristaldi
Maria N. Modica
Nicolò Musso
Valeria Pittalà
Loredana Salerno
Cosimo G. Fortuna
Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
Journal of Chemistry
title Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
title_full Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
title_fullStr Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
title_full_unstemmed Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
title_short Synthesis and Experimental Validation of New Designed Heterocyclic Compounds with Antiproliferative Activity versus Breast Cancer Cell Lines MCF-7 and MDA-MB-231
title_sort synthesis and experimental validation of new designed heterocyclic compounds with antiproliferative activity versus breast cancer cell lines mcf 7 and mda mb 231
url http://dx.doi.org/10.1155/2017/9729284
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