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Theoretical study on the pharmacophore properties of some bisbenzylisoquinoline alkaloids as calcium channel blockers

The aim of this theoretical study was to investigate the molecular features of some structural related bis(benzylisoquinoline)-alkaloids which all are manifesting as calcium channel blockers, although they are non-benzothiazepine structures. A rigid least-squares superposition of tetrandrine (an BBIQ alkaloid) with 8-methoxydiltiazem (an BTZ-like derivative) was carried out and shows a good fit. Comparison of recent literature data concerning the hypotensive activity of 10 studied BBIQ derivatives with different molecular properties, calculated for the same compounds, in this work: total energies and heats of formation, PES m i n , PES m a x , the net charges on the representative atoms, QSAR properties, permits some logical explanations and predictions.