Protein-ligand docking study: diterpenes from Juniperus brevifolia as anticancer and antimicrobial agentes

Sousa, Inês J.; Fernandes, Miguel X.; Seca, Ana M. L.

Publication

Protein-ligand docking study: diterpenes from Juniperus brevifolia as anticancer and antimicrobial agentes

2012-11Conference object

dc.contributor.author	Sousa, Inês J.
dc.contributor.author	Fernandes, Miguel X.
dc.contributor.author	Seca, Ana M. L.
dc.date.accessioned	2014-03-28T13:45:51Z
dc.date.available	2014-03-28T13:45:51Z
dc.date.issued	2012-11
dc.description	REDCAT: Natural Products and related Redox Catalysts: Basic Research and Applications in Medicine and Agriculture, Aveiro, 25-27 Novembro de 2012.	en
dc.description.abstract	From leaves of Juniperus brevifolia, an endemic conifer from Azores, were isolated and structurally characterized, several dehydroabietane and sandaracopimarane derivatives. Some of them (1-4), displayed antiproliferative activity against cancer cell lines (HeLa, A-549 and MCF-7) and bactericidal effect against Bacillus cereus at different concentrations tested. However, it is not known how these compounds interact with most often proteins involved in the antimicrobial and cytotoxic mechanisms. Protein-ligand docking is mainly used to predict (energy and conformation wise) how small molecules bind to a protein of known 3D structure and to predict possible molecular targets for a set of compounds. In this work, the docking studies were performed, using the FlexScreen program, in order to pick molecular targets from a large set of common anticancer (63) and antimicrobial (39) targets to the selected compounds 1-4. The predicted interactions established between the compounds under study and the anticancer targets revealed that the compounds 1 and 3 interact preferentially with phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase 2, whereas compounds 2 and 4 interact preferentially with human mitochondrial peptide deformylase and -tubulin, respectively. Studying the interactions between the compounds 1 and 3 and the antimicrobial targets we predict that these compounds interact preferentially with RNA polymerase and peptide deformylase. These results provide additional understanding of the cytotoxic and antimicrobial effects of diterpenes studied. These preliminary computational docking predictions of therapeutic targets were established working with just 4 compounds, and to obtain more reliable predictions the number of compounds needs to be increased.	en
dc.description.sponsorship	Thanks are due to the University of Azores, FCT, FEDER, BIOPHARMAC - MAC/1/C104 and Project PEst-OE/QUI/UI0674/2011.	en
dc.identifier.citation	Sousa, Inês J.; Fernandes, Miguel X.; Seca, Ana M. L. (2012). "Protein-ligand docking study: diterpenes from Juniperus brevifolia as anticancer and antimicrobial agentes". REDCAT: Natural Products and related Redox Catalysts: Basic Research and Applications in Medicine and Agriculture, Aveiro, 25-27 Novembro de 2012, P26, Abstract Book, pag. 57.	en
dc.identifier.uri	http://hdl.handle.net/10400.3/2924
dc.language.iso	eng	por
dc.peerreviewed	yes	por
dc.publisher	REDCAT	por
dc.relation	Strategic Project - UI 674 - 2011-2012
dc.subject	Juniperus brevifolia	por
dc.subject	Protein-ligand Docking	en
dc.subject	Diterpenes	en
dc.subject	Anticancer	en
dc.subject	Antimicrobial	en
dc.title	Protein-ligand docking study: diterpenes from Juniperus brevifolia as anticancer and antimicrobial agentes	en
dc.type	conference object
dspace.entity.type	Publication
oaire.awardTitle	Strategic Project - UI 674 - 2011-2012
oaire.awardURI	info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FQUI%2FUI0674%2F2011/PT
oaire.citation.conferencePlace	Aveiro, Portugal	por
oaire.citation.endPage	57	por
oaire.citation.startPage	57	por
oaire.citation.title	REDCAT: Natural Products and related Redox Catalysts: Basic Research and Applications in Medicine and Agriculture	en
oaire.fundingStream	6817 - DCRRNI ID
project.funder.identifier	http://doi.org/10.13039/501100001871
project.funder.name	Fundação para a Ciência e a Tecnologia
rcaap.rights	openAccess	por
rcaap.type	conferenceObject	por
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