Exploring Boronic Acid Derivative through their Photophysical Properties, Quantum Chemical Computations and Molecular Docking

This study employs computational and experimental approaches to explore the spectral and photophysical features of the boronic acid derivative 2-Methoxy phenylboronic acid (2MEPBA). Various solvents exhibiting different levels of polarity and polarisability are employed to calculate the dipole moments in both the ground and excited states. With increasing solvent polarity, an increase in wavelength was seen, indicating a π →π* transition caused by intermolecular charge transfer interactions. Additionally, experimentally measured dipole moment (Δμ) values are compared to microscopic empirical solvent polarity (ETN) values. Density Functional Theory (DFT) calculations employing B3LYP/6-31+G (d, p) basis sets are utilised to explore molecular properties via quantum chemical simulations and conduct Frontier Molecular Orbital (FMO) analysis to study chemical reactivity and kinetic stability. The properties of Mulliken charges and Non-Linear Opticals (NLOs) are investigated further. Natural Bond Orbital (NBO) analysis reveals substantial stabilisation energy, indicating a specific donor-acceptor interaction via proton transfer. The software Schrodinger Maestro 11.2 was utilised to carry out docking studies. The binding affinities of 2MEPBA with periplasmic protein were determined using the GLIDE scores (PDB ID-2IPM). The spectroscopic and quantum computational work presented here is critical for using boronic acid derivatives as chemo sensors and the rational design of novel molecular probes. Boronic acid derivatives are in the early stages of development in the field of mining and efforts are being made to investigate the possible advantages of using them. Because of their special qualities, they could be useful instruments for raising safety, cutting costs, and increasing efficiency in the mining, minerals, and fuels sectors.