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An Optimized In Silico Neuroinformatics Approach: Positive Regulation via DNA Interaction in Cellular Decisions for Arg to Ala Mutation in SOX11
Abstract
A computationally optimized molecular analysis into the cell-fate regulations from embryonic development is one of the unexplored zones in human neurogenic field. It is governed by SOX11 (Sex determining regions-Y bOX-11) protein domain's interaction with DNA. In the present study, 3D monomer of the responsible domain of SOX11 was constructed, simulated and analyzed. Residues indulged with DNA interaction were examined. The observed conserved residue, Arg3 and Arg16 in the wild-type SOX11-DNA interaction were mutated with Ala3 and Ala16. Mutated SOX11-HMG protein sequence was re-modeled and optimized. Residue-level alteration on DNA interaction was examined. On mutation, stability of the proteins (on DNA interaction) and protein-DNA complexes were discerned via energy-calculating parameters, solvent-accessibility area, electrostatic surface-potential and conformational switching, with supportive statistical significance. Therefore, this probe provides an outlook to discern SOX11 to interact firmly with DNA via mutations and thereby perform cell-fate determinations more efficiently.
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