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Online Journal of Bioinformatics©
Volume 18(3):86-100, 2017.
In silico drug design for methylene-tetrahydrofolate reductase
Department of Biotechnology & Bioinformatics, Lyallpur Khalsa College, jalandhar, Punjab, India.
Ram G., In silico drug design for methylene-tetrahydrofolate reductase, Onl J Bioinform., 15 (3): 86-100, 2018. Methylene-tetra-hydrofolate Reductase (MTHFR) is encoded on chromosome 1 location p36.3. Methylation of homocysteine to methionine is catalyzed by MTHFR through reduction of 5, 10- methylene-tetrahydrofolate to 5-methyltetrahydrofolate. Approximately 24 mutations in the MTHFR gene have been identified in persons with homocysteinuria. C677T (rs1801133) and A1298C (rs1801131) single nucleotide polymorphisms with mutations at C677T and A1298C which confer amino acid substitution Ala222Val and Glu429Ala respectively with reduced activity. Polymorphism and mild hyper-homocysteinemia are associated with neural tube defects in offspring, arterial/venous thrombosis and cardiovascular disease. MTHFR gene may be a risk factor for schizophrenia. In silico analysis was performed for homology search, motif and domain prediction, interacting partners and model validation for drug design. Lead molecule drug properties were checked by Mol Inspiration and OSIRIS property explorer, docking with Vina autodock and phylogenetic analysis of MTHFR with Mega4 against 3 taxa.
Key words : Methylene-tetra-hydrofolate reductase, homocysteinuria, In Silico drug.