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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. March 2003, Volume 2, Number 3, 128-136

QSAR Study on Some Dihydrofolate Reductase Inhibitors
Bikash Debnath, Satya Prakash Vishnoi, Biswanath Sa, and Tarun Jha
Internet Electron. J. Mol. Des. 2003, 2, 128-136

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Abstract:
Dihydrofolate reductase (DHFR) inhibitors have proved to be of value as antibacterial, antimalarial, and antitumor agents. Some 2,4-diamino-5-methyl-6-[(substituted anilino)methyl]pyrrido[2,3-d]pyrimidines were reported earlier as DHFR inhibitors. Using non-parabolic Hansch models, a QSAR study was performed in an attempt to find out the required physicochemical and structural features of these compounds for DHFR inhibition. This study revealed the importance of resonance effect at R2 and R3 positions and sum of molar refractivity (ΣMR) at R2, R3, R4, and R5 positions of the ring C. Lipophilicity of the whole molecule (log P) also played an important role. The presence of OCH3 group at R4 of the phenyl C ring and CH3 at R1 of anilino N might be advantageous to DHFR inhibition. This QSAR study is beneficial for future studies to carry out further tailoring of this type of compounds with an objective to increase DHFR inhibitory activity.

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