3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.

An increasing trend was observed between IC 50 and HOMO energy values.

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Moreover, a clear trend between the inhibitory activity (IC 50 ) data and LUMO energy of all compounds was also revealed.

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When the whole dataset of molecules was taken into account, an apparent trend of inhibitory activity (IC 50 ) data with an increase in HOMO energy was observed ( Figure 10 ).

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