EVALUATION OF THE BINDING AFFINITY OF 3,5-DI-O-CAFFEOYLQUINIC ACID AND CYNARIN TO CAV1.2 CHANNELS USING VIRTUAL MODELING
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Abstract
L-type calcium channels (CaV1.2) play a central role in regulating calcium influx and vascular tone. In this study, the interactions of 3,5-di-O-caffeoylquinic acid and cynarin with the L-type calcium channel were investigated using molecular docking analysis. Both compounds exhibited significant binding affinities, forming multiple hydrogen bonds, hydrophobic interactions, and electrostatic contacts with key residues within the channel’s binding pocket. The binding energies and inhibition constants indicated strong inhibitory potential, with 3,5-di-O-caffeoylquinic acid demonstrating a higher affinity than cynarin. These results provide a molecular basis for the potential modulatory effects of these natural compounds on L-type calcium channel activity and highlight their promise as candidates for further exploration in cardiovascular therapeutics.
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