Drug Repurposing and Computational Drug Discovery for Parasitic Diseases and Neglected Tropical Diseases (NTDs)

Abstract

Neglected tropical diseases (NTDs) (Chagas disease, lymphatic filariasis, leprosy, Buruli ulcer, trypanosomiasis, cysticercosis, fascioliasis, dracunculiasis, mycetoma, schistosomiasis, trachoma, and onchocerciasis) burden the low-income or poverty-embedded populations of the tropical region. Many drugs are currently being used to treat parasitic diseases and NTDs. However, drug resistance and toxicity have limited the efficacy of these drugs. An alternative to the traditional drug discovery process is the technique of drug repurposing or repositioning, wherein an existing Food and Drug Administration (FDA)-approved drug used for the treatment of a particular disease was repurposed/repositioned to treat another disease. In this chapter, drug repurposing techniques and computational techniques will be discussed. Specific drugs that have been repurposed for parasitic diseases and NTDs will be covered. Potential leads identified for parasitic diseases and NTDs through computational techniques will also be covered. Many 78existing FDA-approved drugs showed remarkable potential to be repurposed for the treatment of parasitic diseases and NTDs. Different computational techniques such as virtual screening, 3D-QSAR, homology modeling, molecular docking, MD simulations, target fishing, etc. have played a key role in the identification of new compounds for the treatment of parasitic diseases and NTDs.