Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach

Simple item page
dc.contributor.authorDuarte, M.H.
dc.contributor.authorBarigye, S.J.
dc.contributor.authorMota, E.G. da
dc.contributor.authorFreitas, M.P.
dc.date.accessioned2023-02-09T17:07:09Z
dc.date.available2023-02-09T17:07:09Z
dc.date.issued2015
dc.description.abstractTheoretical models for exploring the antischistosomal activity of a dataset of 18 synthetic neolignans are built using the multivariate image analysis applied to structure–activity relationships (MIA-SAR) approach. The obtained models were validated using the accuracy (Acc) in leave-one-out cross-validation, external validation and Y-randomization procedures, yielding correct classification superior to 80%, 70% and 60%, respectively. Additionally, a comparison was made of the models obtained from binary (black and white) and coloured images; the colours (pixel values) were selected to correspond to chemical properties. It was observed that the models obtained from coloured images with pixel values corresponding to electronegativity (known as the aug-MIA-SARcolour approach) generally yielded superior statistical parameters compared with those obtained from binary images (MIA-SAR) and randomly coloured images (atoms are coloured according to their type) with atomic sizes corresponding to Van der Waals radius (aug-MIA-SAR), respectively. Mechanistic interpretation of the influence of different substituents on the antischistosomal activity revealed that methoxy substituents in the R1 (or R2) and R5 positions of the neolignan scaffold are indispensable for the antischistosomal activity. The obtained results provide knowledge of the possible structural modifications to yield novel neolignan compounds with antischistosomal activity.en_US
dc.identifier.citationDuarte, M. H., Barigye, S. J., da Mota, E. G., & Freitas, M. P. (2015). Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach. SAR and QSAR in Environmental Research, 26(3), 205-216.https://doi.org/10.1080/1062936X.2015.1018942en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7705
dc.language.isoenen_US
dc.publisherSAR and QSAR in Environmental Researchen_US
dc.subjectSchistosoma mansonien_US
dc.subjectPLS-DAen_US
dc.subjectPCAen_US
dc.subjectHCAen_US
dc.subjectMIA-SARen_US
dc.titleComputational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approachen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach.pdf
Size:
347.22 KB
Format:
Adobe Portable Document Format
Description:
Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Engineering and Technology