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OJBTM
Online Journal of Bioinformatics©
Volume 18(3):86-100,
2017.
In
silico drug design for
methylene-tetrahydrofolate reductase
Gobind Ram.
Department of Biotechnology & Bioinformatics, Lyallpur Khalsa College, jalandhar,
Punjab, India.
ABSTRACT
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.
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