Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies

Abstract

A systematic spectroscopic investigationof 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropanewasperformed by utilizing Density functional theory approaches at B3LYP level usingGaussian 09 W software package. The FT-IR and FT-Raman techniques were utilized to assign the spectral properties of the title compound. On the basis of Natural Bond Orbital (NBO) analysis,the transfer of second order perturbation energies and ElectronDensity (ED) from filled lone pairs of Lewis base to unfilled Lewis acid sites wereanalysed. The chemical stability,distribution of energy and energetic behaviour of the compound were calculated from the Highest Occupied and Lowest Unoccupied Molecular Orbital (HOMO-LUMO) Analysis. The nucleophilic and electrophilic locales of the moleculewas perceived by the Molecular electrostatic potential (MEP). NCI investigation gives data around the inter and intra non covalent interlinkages. By using the Multiwavefunction software the topological analysis of ELF and LOL were performed. The chemical reactivity sites were determined by means of the fukui function. The assignments of vibrational spectra were computed using thevibration energy distribution analysis (VEDA). Drug similarityfactors were intended to understand the biological aspects. Vadar software was used to generate the Ramachandran plot. The bioactivity of the title compound was confirmed fromthe molecular docking studies.

Keywords

• DFT
• HOMO-LUMO
• ELF-LOL
• Fukui
• MEP
• Docking studies