Next Article in Journal
Cellular Mechanisms for Antinociception Produced by Oxytocin and Orexins in the Rat Spinal Lamina II—Comparison with Those of Other Endogenous Pain Modulators
Previous Article in Journal
Special Issue “Anticancer Drugs”
Previous Article in Special Issue
Cardiolipin-Based Lipopolyplex Platform for the Delivery of Diverse Nucleic Acids into Gram-Negative Bacteria
Open AccessReview

Predictive Power of In Silico Approach to Evaluate Chemicals against M. tuberculosis: A Systematic Review

1
InSiliTox, Department of Pharmacy, Faculty of Health Sciences, University of Brasilia, Brasilia 70910-900, Brazil
2
Laboratory of Natural Products, Department of Pharmacy, Faculty of Health Sciences, University of Brasilia, Brasilia 70910-900, Brazil
*
Author to whom correspondence should be addressed.
Pharmaceuticals 2019, 12(3), 135; https://doi.org/10.3390/ph12030135
Received: 2 July 2019 / Revised: 6 August 2019 / Accepted: 15 August 2019 / Published: 16 September 2019
(This article belongs to the Special Issue New Tools for Medicinal Chemists)
Mycobacterium tuberculosis (Mtb) is an endemic bacterium worldwide that causes tuberculosis (TB) and involves long-term treatment that is not always effective. In this context, several studies are trying to develop and evaluate new substances active against Mtb. In silico techniques are often used to predict the effects on some known target. We used a systematic approach to find and evaluate manuscripts that applied an in silico technique to find antimycobacterial molecules and tried to prove its predictive potential by testing them in vitro or in vivo. After searching three different databases and applying exclusion criteria, we were able to retrieve 46 documents. We found that they all follow a similar screening procedure, but few studies exploited equal targets, exploring the interaction of multiple ligands to 29 distinct enzymes. The following in vitro/vivo analysis showed that, although the virtual assays were able to decrease the number of molecules tested, saving time and money, virtual screening procedures still need to develop the correlation to more favorable in vitro outcomes. We find that the in silico approach has a good predictive power for in vitro results, but call for more studies to evaluate its clinical predictive possibilities. View Full-Text
Keywords: Mycobacterium tuberculosis; tuberculosis; in silico; virtual screening; docking Mycobacterium tuberculosis; tuberculosis; in silico; virtual screening; docking
Show Figures

Figure 1

MDPI and ACS Style

Timo, G.O.; Reis, R.S.S.V.; Melo, A.F.; Costa, T.V.L.; Magalhães, P.O.; Homem-de-Mello, M. Predictive Power of In Silico Approach to Evaluate Chemicals against M. tuberculosis: A Systematic Review. Pharmaceuticals 2019, 12, 135.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop