Conformational and Drug-Receptor Binding Optimization Studies of Ergocalciferol (Vitamin D2) as a Potential Metabolic AntagonistAbrar Ul Hassan1* and Ayesha Mohyuddin2
- *Corresponding Author:
- Abrar Ul Hassan
Department of Chemistry
University of Gujarat
Received date: January 05, 2017; Accepted date: January 23, 2017; Published date: January 30, 2017
Citation: Hassan AU, Mohyuddin A (2017) Conformational and Drug-Receptor Binding Optimization Studies of Ergocalciferol (Vitamin D2) as a Potential Metabolic Antagonist. Vitam Miner 6:150. doi:10.4172/2376-1318.1000150
Copyright: © 2017 Hassan AU, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Hartree Fock approximation was applied in order to evaluate the active conformation of widely used vitamin D supplement, Ergocalciferol (Vitamin D2). Energy convergence function was applied in order to evaluate the Minimum Potential energy. Quantum mechanical results of the drug has shown the Heat of formation to be 0.25230684 au or 158.3251 kcal/mole. SCF energy calculated by the RHF/AM1 method as Final SCF was found to be 121.2270364801 au or -76071.1825 kcal/mole. Calculated results confirmed that the ergocalciferol has optimized geometry to be interact with the metabolic receptors are at -76071.1825 kcal/mole energy.