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OJB©
Online Journal of Bioinformatics©
Volume
21 (3):274-279, 2020.
In silico binding 3D model of ascorbic acid
transport protein with tocopherol and curcumin.
Upadhyaya J, Rajesh KR, Misra K, Krishna M.
Indian Institute of Information Technology, Jhalwa,
ABSTRACT
Upadhyaya J, Rajesh KR, Misra K, Krishna M., In silico binding 3D model of ascorbic acid transport protein with tocopherol
and curcumin, Onl J Bioinform 21
(3):274-279, 2020. Ascorbic acid absorption requires two
sodium-dependent vitamin C transporters, SVCT1 and SVCT2. One human gene
SLC23A1, encodes one of these transporters. We created a 3D In Silico model transporter protein SLC23A1
with MODELER and RAMPAGE to determine active sites for ascorbic acid in the
presence of α-tocopherol and curcumin. We found 528 (88.9%) amino acids in
favored and 45 (7.6%) in allowed regions. Ascorbic acid transporter NCBI_ID:44680145
had ~89.9% homology suggesting that α-tocopherol and curcumin may enhance
bioavailability of ascorbic acid. Ascorbic acid docked to a different cavity to
α-tocopherol and curcumin docked in one cavity. Binding of the two ligands
at a specific allosteric site on the enzyme may strengthen binding of ascorbic
acid at the specific site resulting in improved transport and bioavailability.
Key-Words: In
silico 3D, binding, ascorbic acid, tocopherol, curcumin.
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