Molecular docking, QTAIM analysis, UV-Vis spectra, vibrational analysis, and electronic properties of Lantadenes C and D — A complete comparative study

Abstract

We have done geometry optimization of two conformers of Lantadene series C and D. The fundamental vibrational frequencies with intensity have been done by using B3LYP/6-311G (d, p) method. The complete vibrational assignments of wavenumbers are made on the basis of potential energy distribution (PED). The nonbonding interactions in Lantadenes C and D are calculated by using the same level theory at the bond critical point (BCP). The calculated topological parameters at BCP are utilized to determine the nature and strength of interactions. We have also computed HOMO–LUMO gap and plotted frontier orbital HOMO–LUMO surfaces, molecular electrostatic potential surfaces to explain the reactive nature of Lantadenes C and D. The electronic transition spectra UV–Vis spectra of Lantadenes C and D are calculated by using TDDFT theory. The values of hyperpolarizability show a probable use of these compounds in electro-optical applications. The natural bonding orbital theory is utilized to calculate transition of electron from donor to acceptor which is very useful to describe nonbonding as well as bonding interactions. The calculated value of Log [Formula: see text] and Log [Formula: see text] for Lantadene C Lantadene D established its pharmaceutical behaviors. The biological activity of Lantadenes C and D is also calculated by using PASS online server for [Formula: see text]. The docking of Lantadene C Lantadene D is also performed by using Auto dock with predicted drug by Swiss dock online server.