Exploring multidimensional applications of natural bioactive molecule isodihydrocadambine-4-oxide: DFT approach

Abstract

The calculations of spectroscopic characteristics, non-linear optical properties, HOMO-LUMO energy band gap, molecular electrostatic potential surface, chemical reactivity descriptors and thermodynamic parameters of Isodihydrocadambine-4-Oxide using density functional theory as well as its protein-ligand interactions using molecular docking approach have been discussed in the present study. The theoretical 1H and 13C NMR chemical shifts have been found in good conformity with the corresponding experimental values. The maximum peak in IR spectrum has been calculated to be occurred at 1048 cm−1 vibrational frequency. The UV–visible absorption peak has been observed to be occurred at 712 nm resulting from electronic transitions HOMO + 1 → LUMO + 6, HOMO + 1 → LUMO + 8. The calculated value of dipole moment of the title compound is found to be 3.14 Debye which is 2.29 times greater than that of urea. The first order hyper polarizability has been calculated to be 6405.41 × 10−33esu which is 18.66 times greater than that of Urea indicates that it is non-linear optically active. The HOMO- LUMO energy band gap has been calculated to be practically small ≈0.12 a.u. and MESP surface to be suited for the recognition of receptor molecule required for the drug activity. The zero-point energy of this molecule has been obtained to be 387.75Kcal/Mol. The binding with 1HSG, 1GCN, 2NMO and 3I40 protein receptors of this bio molecule has been obtained through the virtual screening to project the title molecule to be multifunctional natural drug agent. It is, therefore, concluded that the said bioactive natural molecule may be explored as a multifunctional material for variety of applications and the present study may form a theoretical basis for the study of biologically active naturally occurring macromolecules.