DFT based modeling of a natural molecule- D-Myo-Inositol explores it to be a multifunctional biologically active
Abstract
D-Myo-Inositol (C7H14O6) is reportedly a bioactive natural molecule isolated from the leaves of Anthocephalus chinensis plant whose structure activity relationships are yet to be reported. In this view, the optimized geometry of the titled compound has been modeled using DFT-B3LYP/6-31+G (d, p) methods for the theoretical investigation of its biological activity at molecular level. The molecular docking study has been performed for the prediction of the titled compound at the optimized geometry in which its 3-D shape of optimized structure has been exploited as a ligand input to interact with 1hsg and 1gcn protein receptors, which results in the final value of the free energy of binding to be -4.15 kcal/mol and -3.03 kcal/mol. The other derivatives of the titled molecule have also been modeled using same level of theory and their activity has also been studied via molecular docking and the resultant free energy of binding has been reported. The outcomes of the present study reveal that the titled molecule may be a good anti diabetic and anti immunodeficiency agent and may be useful in developing an optional natural drug as well as in identifying the other novel structures.
- Publication:
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Prof. Dinesh Varshney Memorial National Conference on Physics and Chemistry of Materials: Ncpcm 2018
- Pub Date:
- April 2019
- DOI:
- 10.1063/1.5098621
- Bibcode:
- 2019AIPC.2100b0067M