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Theoretical insights into the molecular properties of 3-(4- hydroxyphenyl)prop-2-en-1-one 4-phenyl schiff base and some of its derivatives- molecular modelling and docking studies

Oluwatoba Emmanuel Oyeneyin, Isaiah AjibadeAdejoro, Samuel Babatunde Obadawo, JustinahSolayide Amoko, InyangOlumide Kayode, Eric Oluwafisayo Akintemi

Structure-property relationship is important in understanding molecular behaviours and hence their probable areas of applications. 3-(4- hydroxyphenyl)prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives were optimized and via the Density Functional Theory with Becke three Lee Yang Parr correlation and 6-31G* basis set. Among the molecular properties calculated were the energies of the frontier molecular orbitals (highest occupied molecular orbitals (EHOMO) and lowest unoccupied molecular orbitals (ELUMO), energy band gap (Eg), chemical hardness (η), softness (S) and hyperpolarizabilities (β). These properties provided information about the reactivities and nonlinear optical responses of the molecules. The electronic transitions were calculated with the Time-Dependent Density Functional Theory methods, the absorption maxima (λabs), vertical transition energies (ΔEge), oscillator strengths (f) and molecular orbital (MO) components with their percentage contributions were obtained. The anti-microbial efficacy of the molecules were tested against Staphylococcus aureus aminopeptidase S (AmpS) active site to predict the binding affinities. ADMEtox parameters of all the molecules were also investigated. Variations observed from the calculated molecular properties are as a result of varying substituent groups. The molecules could be used as optical limiters, they could also be used to as effective drugs against Staphylococcus aureus.