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Computational Medicinal Chemistry for Rational Drug Design: Identification of Novel Chemical Structures with Potential Anti-Tuberculosis Activity

[ Vol. 14 , Issue. 1 ]


Yuji Koseki and Shunsuke Aoki   Pages 176 - 188 ( 13 )


Tuberculosis (TB) is caused by the bacterium Mycobacterium tuberculosis and is a common infectious disease with high mortality and morbidity. The increasing prevalence of drug-resistant strains of TB presents a major public health problem. Due to the lack of effective drugs to treat these drug-resistant strains, the discovery or development of novel anti-TB drugs is important. Computer-aided drug design has become an established strategy for the identification of novel active chemicals through a combination of several drug design tools. In this review, we summarise the current chemotherapy for TB, describe attractive target proteins for the development of antibiotics against TB, and detail several computational drug design strategies that may contribute to the further identification of active chemicals for the treatment of not only TB but also other diseases.


Computational medicinal chemistry, in silico structure-based drug screening, molecular modelling, pharmacophore modelling, quantitative structure-activity relationship, tuberculosis.


Department of Bioscience and Bioinformatics, Graduate School of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka-shi, Fukuoka 820-8502, Japan

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