Caffeoylquinic acids from antiplasmodial active extract of Xanthium cavanillesii fruits and their molecular modelling studies.

Abstract:

:The antiplasmodial active extract of Xanthium cavanillesii contains 3,4-dicaffeoyl quinic acid (3,4-DCQA), 3,5-dicaffeoyl quinic acid (3,5-DCQA) and 1,3,5-tricaffeoyl quinic acid (1,3,5-TCQA). These results inspired us to investigate the interaction of these molecules with a promising validated target of Plasmodium, PfATP6 orthologue of mammalian Ca+2-ATPase. Models of this receptor were obtained through comparative modelling. Afterwards, molecular docking studies were used to identify possible interaction modes of these caffeoyl quinic derivatives on the binding site. The 1,3,5-TCQA had the best energy, but all of these had better energy than thapsigargin, a non-competitive inhibitor of the sarco/endoplasmatic reticulum Ca+2-ATPase (SERCA).

journal_name

Nat Prod Res

journal_title

Natural product research

authors

Taranto AG,Costa SC,Leite FH,de Sá MS,Soares MB,Mussi MM,Branco A

doi

10.1080/14786419.2016.1219856

subject

Has Abstract

pub_date

2017-03-01 00:00:00

pages

729-733

issue

6

eissn

1478-6419

issn

1478-6427

journal_volume

31

pub_type

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