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OJBTM
Online
Journal of Bioinformatics ©
Volume 15 (2): 218-230, 2014.
An In silico
drug design against methylene-tetrahydrofolate
reductase
Gobind Ram
Department of Biotechnology
& Bioinformatics, Lyallpur Khalsa College, jalandhar, Punjab, India.
ABSTRACT
Ram
G., An In silico drug design against methylene-tetrahydrofolate reductase, Onl J
Bioinform.,
15
(2): 218-230, 2014. 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.