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Review

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

1
Institute of Molecular Bioimaging and Physiology, National Research Council (IBFM-CNR), Via F.Cervi 93, 20090 Segrate-Milan, Italy
2
Department of Physics "Giuseppe Occhialini", University of Milan-Bicocca Piazza dell’Ateneo Nuovo, 20126 Milan, Italy
*
Author to whom correspondence should be addressed.
Appl. Sci. 2020, 10(19), 6981; https://doi.org/10.3390/app10196981
Received: 29 August 2020 / Revised: 1 October 2020 / Accepted: 2 October 2020 / Published: 6 October 2020
(This article belongs to the Special Issue Anticancer Drugs Activity and Underlying Mechanisms)
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. View Full-Text
Keywords: molecular docking; in vitro; metastatic breast cancer; drug discovery molecular docking; in vitro; metastatic breast cancer; drug discovery
MDPI and ACS Style

Cava, C.; Castiglioni, I. Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer. Appl. Sci. 2020, 10, 6981. https://doi.org/10.3390/app10196981

AMA Style

Cava C, Castiglioni I. Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer. Applied Sciences. 2020; 10(19):6981. https://doi.org/10.3390/app10196981

Chicago/Turabian Style

Cava, Claudia, and Isabella Castiglioni. 2020. "Integration of Molecular Docking and In Vitro Studies: A Powerful Approach for Drug Discovery in Breast Cancer" Applied Sciences 10, no. 19: 6981. https://doi.org/10.3390/app10196981

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