Geometrical factor, bond order analysis, vibrational energies, electronic properties (gas and solvent phases), topological and molecular docking analysis on Ipriflavone-osteoporosis diseases

Abstract

In this research project, a computational assessment of the molecular structure of Ipriflavone (IP) in the gaseous phase was done based on density functional theory (DFT). In the realm of theory, the standard basis set B3LYP is a collection of functions used with linear combinations to produce molecular orbitals, making it simple to compute the molecular structure related to the given compound. With the time-dependent DFT approach, the UV spectra obtained for various solvents were used for examining the electronic transport features. A three-dimensional representation of the molecules that shows the charge distributions and charge-related characteristics of the molecule has the acronym the electrostatic potential map. The frontier molecular orbitals (FMO) confirmed the compound’s stability and good reactivity. Hyperpolarizability calculations were performed with good non-linear optical (NLO) potent. Natural bond orbital (NBO) analysis was used to explore charge delocalization and the compound’s stability. Topological investigations have been identified to clarify the bonding zones, weakest contacts, and electron energy density. Drug likeness studies were used to promote bioactivities. The outcome of docking tests shows that the ligand under investigation is beneficial at preventing bone loss-osteoporosis. To sum up, this work provides a comprehensive analysis that combines spectroscopic and quantum computational techniques to assess the effect of specific medicinal compounds on solvation and metabolic activity. Strategies for subsequent studies can thus greatly benefit from the knowledge obtained.