Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer
Molecular docking in the pharmaceutical industry is a powerful in silico approach for discovering novel therapies for unmet medical needs predicting drug–target interactions. It not only provides binding affinity between drugs and targets at the atomic level, but also elucidates the fundamental phar...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-10-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/19/6981 |
| _version_ | 1797551693401948160 |
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| author | Claudia Cava Isabella Castiglioni |
| author_facet | Claudia Cava Isabella Castiglioni |
| author_sort | Claudia Cava |
| collection | DOAJ |
| description | Molecular docking in the pharmaceutical industry is a powerful in silico approach for discovering novel therapies for unmet medical needs predicting drug–target interactions. It not only provides binding affinity between drugs and targets at the atomic level, but also elucidates the fundamental pharmacological properties of specific drugs. The purpose of this review was to illustrate newer and emergent uses of docking when combined with in vitro techniques for drug discovery in metastatic breast cancer. We grouped the selected articles into five main categories; namely, systematic repositioning of drugs, natural drugs, new synthesized molecules, combinations of drugs, and drug latentiation. We focused on new promising drugs that have a good affinity with their targets, thus inducing a favorable biological response. This review suggests that the integration of molecular docking and in vitro studies can accelerate cancer drug discovery showing a good consistency of the results between the two approaches. |
| first_indexed | 2024-03-10T15:48:41Z |
| format | Article |
| id | doaj.art-4c4680427a8e47f7a2d9fc843cc167f3 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T15:48:41Z |
| publishDate | 2020-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-4c4680427a8e47f7a2d9fc843cc167f32023-11-20T16:12:17ZengMDPI AGApplied Sciences2076-34172020-10-011019698110.3390/app10196981Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast CancerClaudia Cava0Isabella Castiglioni1Institute of Molecular Bioimaging and Physiology, National Research Council (IBFM-CNR), Via F.Cervi 93, 20090 Segrate-Milan, ItalyDepartment of Physics "Giuseppe Occhialini", University of Milan-Bicocca Piazza dell’Ateneo Nuovo, 20126 Milan, ItalyMolecular docking in the pharmaceutical industry is a powerful in silico approach for discovering novel therapies for unmet medical needs predicting drug–target interactions. It not only provides binding affinity between drugs and targets at the atomic level, but also elucidates the fundamental pharmacological properties of specific drugs. The purpose of this review was to illustrate newer and emergent uses of docking when combined with in vitro techniques for drug discovery in metastatic breast cancer. We grouped the selected articles into five main categories; namely, systematic repositioning of drugs, natural drugs, new synthesized molecules, combinations of drugs, and drug latentiation. We focused on new promising drugs that have a good affinity with their targets, thus inducing a favorable biological response. This review suggests that the integration of molecular docking and in vitro studies can accelerate cancer drug discovery showing a good consistency of the results between the two approaches.https://www.mdpi.com/2076-3417/10/19/6981molecular dockingin vitrometastatic breast cancerdrug discovery |
| spellingShingle | Claudia Cava Isabella Castiglioni Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer Applied Sciences molecular docking in vitro metastatic breast cancer drug discovery |
| title | Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer |
| title_full | Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer |
| title_fullStr | Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer |
| title_full_unstemmed | Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer |
| title_short | Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer |
| title_sort | integration of molecular docking and in vitro studies a powerful approach for drug discovery in breast cancer |
| topic | molecular docking in vitro metastatic breast cancer drug discovery |
| url | https://www.mdpi.com/2076-3417/10/19/6981 |
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