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

Claudia Cava,Isabella Castiglioni

doi:10.3390/app10196981

Abstract

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.

Highlights

Breast cancer (BC) is the most common type of tumor in women, but metastases are the main cause of death
We categorized the selected papers into five main groups based on the characteristics of the drugs and approaches used: systematic repositioning of drugs/molecules, natural molecules, new synthesized molecules, combinations of drugs, and drug latentiation
We reported recent studies that have used molecular docking and in vitro studies in metastatic BC for drug discovery

Summary

Introduction

Breast cancer (BC) is the most common type of tumor in women, but metastases are the main cause of death. Metastasis is a complex process where cancer cells move into the blood vessels, invade other tissues, and determine a colony in secondary sites. BC initiates as a local disease but can spread with metastases to distant sites, such as the lymph nodes and different organs [1]. This process involves the expression of a series of genes that regulate the survival and invasion of cancer cells. Drugs that modulate the genes/proteins that regulate cancer cell survival, metastasis, apoptosis, and invasion are of great importance as potential drug targets in the drug discovery process [2,3]. The development of new therapies has significantly reduced mortality for metastatic BC, the resistance to anticancer agents can lead to treatment failure [4]

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