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Online Journal of Bioinformatics©
Volume 21 (3):274-279, 2020.
Upadhyaya J, Rajesh KR, Misra K, Krishna M.
Indian Institute of Information Technology, Jhalwa,
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.