Trends in Bioinformatics and Chemoinformatics of Vitamin D Analogs and Their Protein Targets
1R,25-Dihydroxyvitamin D3, the hormonally active form of vitamin D3, besides regulating the homeostasis of calcium and classical bone mineralization, also promotes cellular differentiation and induces some biological functions related to the immunological system. Extensive structure-function studies have shown that it is possible to modify the calcitriol structure to obtain vitamin D3 analogs that are capable of inducing, in a selective manner, the biological functions related to the same hormone. In this article, we revised QSAR studies with conceptual parameters such as flexibility of rotation, probability of availability, etc. we then used the method of regression analysis and QSAR studies in order to understand the essential structural requirement for binding with receptor. Next, we reviewed Radial Distribution Function, 4DQSAR, CoMFA and Docking with different compounds to find out the structural requirements for GSK-3 inhibitory activity.
Keywords: QSAR, COMFA, docking, vitamin D3, calcitriol, Drosophila melanogaster, Nuclear Receptor, DNA Binding Receptor, trans-amide bond., metabolic stability, Radial Distribution Function, Multiple Linear Regression, Genetic Algorithm, TR1 ligands
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