Advances and Challenges in Molecular Docking Applied to Neglected Tropical Diseases

The discovery of new drugs for neglected tropical diseases (NTDs) is challenging due to the complexity of parasite-host interactions, causing resistance and the scarcity of financial resources. However, computational techniques, particularly molecular docking, have made significant advancements. This approach allows for the virtual screening of large compound libraries against specific molecular targets in parasites, efficiently cost-effectively identifying potential drug candidates. On the other hand, reverse docking seeks biological targets that can interact with specific substances of interest, integrating structural data from parasitic proteins with chemical information. Integrating computational approaches with experimental data drives the discovery of new therapeutic targets and the optimization of candidate compounds. In addition, artificial intelligence and molecular docking offer an innovative approach, enhancing prediction accuracy and driving advancements in discovering new treatments for NTDs. Thus, the primary focus of this review is to present the relevance, evolution, and prospects of the use of molecular docking techniques in the discovery and design of drug candidates for neglected diseases, despite advancements, challenges persist, including the need for increased investment in research and development, validation of predictive results, and collaboration among institutions. In this study, we aim to address the significant advancements in molecular docking and how this technique, along with modern medicinal chemistry tools, has been relevant in discovering and designing drug candidates for neglected diseases.