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: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| 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 2090-9071 |
| 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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