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In Silico Strategies in Tuberculosis Drug Discovery

Chemistry Department, De La Salle University, 2401 Taft Avenue, Manila 0992, Philippines
OVPAA-EIDR Program, “Computer-Aided Discovery of Compounds for the Treatment of Tuberculosis in the Philippines”, Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila 1000, Philippines
Author to whom correspondence should be addressed.
Academic Editor: Rainer Riedl
Molecules 2020, 25(3), 665;
Received: 28 November 2019 / Revised: 15 December 2019 / Accepted: 17 December 2019 / Published: 4 February 2020
(This article belongs to the Special Issue Drug Design)
Tuberculosis (TB) remains a serious threat to global public health, responsible for an estimated 1.5 million mortalities in 2018. While there are available therapeutics for this infection, slow-acting drugs, poor patient compliance, drug toxicity, and drug resistance require the discovery of novel TB drugs. Discovering new and more potent antibiotics that target novel TB protein targets is an attractive strategy towards controlling the global TB epidemic. In silico strategies can be applied at multiple stages of the drug discovery paradigm to expedite the identification of novel anti-TB therapeutics. In this paper, we discuss the current TB treatment, emergence of drug resistance, and the effective application of computational tools to the different stages of TB drug discovery when combined with traditional biochemical methods. We will also highlight the strengths and points of improvement in in silico TB drug discovery research, as well as possible future perspectives in this field. View Full-Text
Keywords: tuberculosis; druggability; docking; pharmacophore; MD simulation; QSAR; DFT tuberculosis; druggability; docking; pharmacophore; MD simulation; QSAR; DFT
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MDPI and ACS Style

Macalino, S.J.Y.; Billones, J.B.; Organo, V.G.; Carrillo, M.C.O. In Silico Strategies in Tuberculosis Drug Discovery. Molecules 2020, 25, 665.

AMA Style

Macalino SJY, Billones JB, Organo VG, Carrillo MCO. In Silico Strategies in Tuberculosis Drug Discovery. Molecules. 2020; 25(3):665.

Chicago/Turabian Style

Macalino, Stephani J.Y., Junie B. Billones, Voltaire G. Organo, and Maria C.O. Carrillo. 2020. "In Silico Strategies in Tuberculosis Drug Discovery" Molecules 25, no. 3: 665.

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