Quantum study of DHA, DPA and EPA anticancer fatty acids for microscopic explanation of their biological functions

Theoretical and computational study on quantum properties of DHA/DPA/EPA molecules has been surveyed.Quantum chemical calculations of DHA, DPA and EPA as three omega-3 polyunsaturated fatty acids have been performed in different solvents with DFT and TDDFT methods to specify their electronic, spectral and thermodynamic properties. The obtained quantum parameters are hired to represent a comprehensive realization of how the quantumness of fatty acids DHA/DPA/EPA can affect their biological functions. Based on quantum analysis, it is verified that molecular properties of DHA deserves it to role as a superior host for quantum agents. [Display omitted] •Tracing back the delicateness of biological function to quantum traits of molecules•Relation between structural properties and Tunneling•Signaling between molecules by π interactions