In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach

Belllera, Carolina L.; Sbaraglini, María Laura; Alberca, Lucas Nicolás; Alice, Juan Ignacio; Talevi, Alan

doi:10.1016/b978-0-12-816125-8.00021-3

Cited by 6 publications

(1 citation statement)

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“…During the last decade, there was a significant increase in the number of scientific publications about different VS techniques applied to the identification of drug candidates for the treatment of NTDs. Probably one of the reasons for this emergent trend is the power of VS techniques to select active compounds rapidly and with an accessible cost for any laboratory (Bellera et al ., 2019).…”

Section: Vs Applied To Trypanosomatid-caused Diseasesmentioning

confidence: 99%

Computational approaches for drug discovery against trypanosomatid-caused diseases

et al. 2020

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During three decades, only about 20 new drugs have been developed for malaria, tuberculosis and all neglected tropical diseases (NTDs). This critical situation was reached because NTDs represent only 10% of health research investments; however, they comprise about 90% of the global disease burden. Computational simulations applied in virtual screening (VS) strategies are very efficient tools to identify pharmacologically active compounds or new indications for drugs already administered for other diseases. One of the advantages of this approach is the low time-consuming and low-budget first stage, which filters for testing experimentally a group of candidate compounds with high chances of binding to the target and present trypanocidal activity. In this work, we review the most common VS strategies that have been used for the identification of new drugs with special emphasis on those applied to trypanosomiasis and leishmaniasis. Computational simulations based on the selected protein targets or their ligands are explained, including the method selection criteria, examples of successful VS campaigns applied to NTDs, a list of validated molecular targets for drug development and repositioned drugs for trypanosomatid-caused diseases. Thereby, here we present the state-of-the-art of VS and drug repurposing to conclude pointing out the future perspectives in the field.

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Section: Vs Applied To Trypanosomatid-caused Diseasesmentioning

confidence: 99%