维生素和矿物质

Conformational and Drug-Receptor Binding Optimization Studies of Ergocalciferol (Vitamin D₂) as a Potential Metabolic Antagonist

Abstract

Abrar Ul Hassan and Ayesha Mohyuddin

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.