INSIGHTS INTO THE QUANTUMCHEMICALPROPERTIESAND MOLECULAR DOCKING STUDIES OF 3-(4-HYDROXY-3-METHOXYPHENYL)-1-(4-HYDROXYPHENYL) PROP-2-EN-1-ONE

Chalcone is an amazing organic compound possessing a plethora of pharmacological, optical, and electronicproperties and has been broadly used by scientists for the past two decades (2000-2021). In our investigation, thechalcone, namely, 3-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (HMHP) was obtainedbyClaisen Schmidt reaction. The chalcone product, thus obtained, was refined with hot methanol and the slowevaporation technique. The molecular structure of 3-(4-hydroxy-3methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1- one (HMHP) has been optimised using Density Functional theory using B3LYP hybrid functional with 6-31G(d, p) basis set to determine the different properties of the compound. The electronic properties for the compoundhavebeen explained from the representations of HOMO-LUMO analyses and Mulliken atomic charges, which are usedtoexplain the charge transfer between the atoms of the molecule and the charge distribution, respectively. Non-linear optical behaviour was also analysed and compared with the standard prototype substance, urea, usingthehyperpolarizability calculations. Further molecular docking analyses were carried out to evaluate the biological activity of the chalcone derivative. The results support the potential of the compound as a promising therapeuticagent for the treatment of Parkinson’s disease.