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


Paper Type 
 Contributed Paper
Title 
 Molecular Docking Study of Mycobacterium tuberculosis Dihydrofolate Reductase in Complex with 2,4-diaminopyrimidines Analogues
Author 
 Pimonluck Sittikornpaiboon [a], Pisanu Toochinda [a], Chawanee Thongpanchang [b], Ubolsree Leartsakulpanich [b] and Luckhana Lawtrakul* [a]
Email 
 luckhana@siit.tu.ac.th
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.
Start & End Page 
 931 - 945
Received Date 
 2015-07-08
Revised Date 
Accepted Date 
 2015-09-23
Full Text 
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Keyword 
 molecular modeling, stability constant, binding energy, protein, ligands
Volume 
 Vol.43 No.5 (OCTOBER 2016)
DOI 
Citation 
 [a] P.S., [a] P.T., [b] C.T., [b] U.L. and [a] L.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.
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