In-silico Studies on 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives (3,4-DPU) as Efficient Hydrolase Inhibitor down regulating Staphylococcus aureus

The danger caused by S. aureus in the world at large is colossal and this has drawn the attention of researchers to designing effective dug-like compounds to combat this disease. Series of antiStaphylococcus aureus were studied via quantum chemical method and several molecular descriptors were obtained which were further used to develop QSAR model using back propagation neural network method using MATLAB. The developed QSAR model was observed to be predictive. Also, the inhibition concentration obtained for the proposed compound confirmed the effectiveness of the developed model. The IC50 obtained for proposed compound 1, 2 and 3 showed their ability to inhibit more than the modelled compounds as well as other proposed compounds (4, 5 and 6). More so, the molecular interaction observed between 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives and Staphylococcus aureus Sortase (PDB ID Code: 2kid) via docking study was used as a screening tool for the studied compounds; thus, A3, 3 (Proposed Compound) and 4 (Proposed Compound) proved to be more effective. The studied molecular compounds used in this work proved to be effective since they obey Lipinski rule of five and the developed QSAR model using selected descriptors from the optimized compounds was predictive. Also, the studied molecular docking revealed the interaction between the studied complex; thus, A3, 3 (Proposed Compound) and 4 (Proposed Compound) inhibited efficiently than other studied compounds.