Advances and challenges in drug design against tuberculosis: application of in silico approaches. (2nd January 2019)

• Record Type: Journal Article
• Authors: Aleksandrov, Alexey; Myllykallio, Hannu
• Is Part Of: Expert opinion on drug discovery. Volume 14:Number 1(2019:Jan.)
• Page Start: 35
• Page End: 46
• Publication Date: 2019-01-02
• Subjects: Tuberculosis -- computer aided drug design -- molecular docking -- scoring functions -- pharmacophore -- QSAR -- lead optimization; 615.1
• DOI: 10.1080/17460441.2019.1550482
• Languages: English
• ISSNs: 1746-0441

Abstract

ABSTRACT: Introduction : Tuberculosis (TB) caused by Mycobacterium tuberculosis (Mtb) remains the deadliest infectious disease in the world with one-third of the world's population thought to be infected. Over the years, TB mortality rate has been largely reduced; however, this progress has been threatened by the increasing appearance of multidrug-resistant Mtb . Considerable recent efforts have been undertaken to develop new generation antituberculosis drugs. Many of these attempts have relied on in silico approaches, which have emerged recently as powerful tools complementary to biochemical attempts. Areas covered : The authors review the status of pharmaceutical drug development against TB with a special emphasis on computational work. They focus on those studies that have been validated by in vitro and/or in vivo experiments, and thus, that can be considered as successful. The major goals of this review are to present target protein systems, to highlight how in silico efforts compliment experiments, and to aid future drug design endeavors. Expert opinion : Despite having access to all of the gene and protein sequences of Mtb, the search for new optimal treatments against this deadly pathogen are still ongoing. Together with the geometric growth of protein structural and sequence databases, computational methods have become a powerful technique accelerating the successful identification of new ligands.