Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod

摘要

Ozanimod is a newly formulated drug used to manage relapsing multiple sclerosis. Here, we use computational chemistry tools to study the structure and various physio-chemical properties of the molecule. We applied the dispersion corrected omega B97XD functional with DGDZVP as a basis set and DEF2SV as a fitting set to determine the geometry of the molecule. Potential energy scan predicts that the most stable conformer is stable by 8.15 kcal/mol with respect to the eclipsed conformation. Time dependent density functional theory (TD-DFT) with CAM-B3LYP and the same basis sets were used to study the electronic spectra in methanol solvent. Non covalent interactions, average local ionization energy, and energy descriptors helped in predicting the reactivity and stability of the molecule. The compound also had excellent non-linear optical properties when compared to the standard material urea. Screening for biological activity followed by molecular docking studies suggested that ozanimod interacts with three proteins responsible for autoimmune disorders. (C) 2020 Elsevier B.V. All rights reserved.