Chiang Mai Journal of Science

Print ISSN: 0125-2526 | eISSN : 2465-3845

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Molecular Docking Study of Mycobacterium tuberculosis Dihydrofolate Reductase in Complex with 2,4-diaminopyrimidines Analogues

Pimonluck Sittikornpaiboon [a], Pisanu Toochinda [a], Chawanee Thongpanchang [b], Ubolsree Leartsakulpanich [b] and Luckhana Lawtrakul* [a]
* Author for corresponding; e-mail address: luckhana@siit.tu.ac.th
Volume: Vol.43 No.5 (OCTOBER 2016)
Research Article
DOI:
Received: 8 July 2015, Revised: -, Accepted: 23 September 2015, Published: -

Citation: Sittikornpaiboon P., Toochinda P., Thongpanchang C., Leartsakulpanich U. and Lawtrakul L., Molecular Docking Study of Mycobacterium tuberculosis Dihydrofolate Reductase in Complex with 2,4-diaminopyrimidines Analogues, Chiang Mai Journal of Science, 2016; 43(5): 931-945.

Abstract

The molecular docking approach was used to determine the binding affinities and the interactions of Mycobacterium tuberculosis dihydrofolate reductase (mtbDHFR) in complex with 2, 4-diaminopyrimidines analogues (PYR analogous). This approach can classify compounds into low and high affinity agents which can be further developed as a possible dihydrofolate reductase inhibitor for tuberculosis treatment. Our study provides insight into the important interactions of mtbDHFR with PYR analogues which lead to the design of effective agents against mtbDHFR.

Keywords: molecular modeling, stability constant, binding energy, protein, ligands

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