Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer

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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Bibliographic Details
Main Authors: Claudia Cava, Isabella Castiglioni
Format: Article
Language:English
Published: MDPI AG 2020-10-01
Series:Applied Sciences
Subjects:
molecular docking
in vitro
metastatic breast cancer
drug discovery
Online Access:https://www.mdpi.com/2076-3417/10/19/6981
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spelling doaj-4c4680427a8e47f7a2d9fc843cc167f32020-11-25T03:58:22ZengMDPI AGApplied Sciences2076-34172020-10-01106981698110.3390/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
collection DOAJ
language English
format Article
sources DOAJ
author Claudia Cava
Isabella Castiglioni
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
author_facet Claudia Cava
Isabella Castiglioni
author_sort Claudia Cava
title 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_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_sort integration of molecular docking and in vitro studies: a powerful approach for drug discovery in breast cancer
publisher MDPI AG
series Applied Sciences
issn 2076-3417
publishDate 2020-10-01
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.
topic molecular docking
in vitro
metastatic breast cancer
drug discovery
url https://www.mdpi.com/2076-3417/10/19/6981
work_keys_str_mv AT claudiacava integrationofmoleculardockingandinvitrostudiesapowerfulapproachfordrugdiscoveryinbreastcancer
AT isabellacastiglioni integrationofmoleculardockingandinvitrostudiesapowerfulapproachfordrugdiscoveryinbreastcancer
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