2D-QSAR ANALYSIS OF DIHYDROFOLATE REDUCTASE (DHFR) INHIBITORS WITH ACTIVITY IN Toxoplasma gondii and Lactobacillus casei

Saumya K. Patel, S. Prasanth Kumar, Himanshu A. Pandya, Yogesh T. Jasrai and Mehul I. Patni

Bioinformatics Laboratory Applied Botany Center, Gujarat University, Ahmedabad -380009, Gujarat, India.

ABSTRACT:

Methotrexate (MTX), an inhibitor of Dihydrofolate reductase (DHFR), is a well known drug given in the treatment of rheumatoid arthritis (RA). Due to its potential neurotoxicity, the patient has to discontinue the chemotherapy. In the present study, DHFR inhibitors which were structurally similar to MTX and had reported biological activity in model organisms such as Toxoplasma gondii and Lactobacillus casei was considered. A 2D-QSAR was modeled based on certain topological and constitutional descriptors along with its biological activity and found best 5 inhibitory molecules. in vitro validation of this inhibitors will be an alternative for effective drug development against RA.


Keywords: Methotrexate, Dihydrofolate reductase, Rheumatoid arthritis, 2D-QSAR, Descriptors.

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