title: Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds.
abstract: Marine trypanocidal natural products are, most often, reported with trypanocidal activity and selectivity against human cell lines. The triaging of hits requires a consideration of chemical tractability for drug development. We utilized a combined Lipinski's rule-of-five, chemical clustering and ChemGPS-NP principle analysis to analyze a set of 40 antitrypanosomal natural products for their drug like properties and chemical space. The analyses identified 16 chemical clusters with 11 well positioned within drug-like chemical space. This study demonstrated that our combined analysis can be used as an important strategy for prioritization of active marine natural products for further investigation.
authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia. y.feng@griffith.edu.au.
authors.forename: Yunjiang
authors.initials: Y
authors.lastname: Feng
authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia. marc.campitelli@gmail.com.
authors.forename: Marc
authors.initials: M
authors.lastname: Campitelli
authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia. r.davis@griffith.edu.au.
authors.forename: Rohan A
authors.initials: RA
authors.lastname: Davis
authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia. r.quinn@griffith.edu.au.
authors.forename: Ronald J
authors.initials: RJ
authors.lastname: Quinn
mesh_terms: D000818:Animals; D001681:Biological Assay; D001688:Biological Products; D002460:Cell Line; D002851:Chromatography, High Pressure Liquid; D002965:Classification; D062126:Databases, Chemical; D055808:Drug Discovery; D004353:Drug Evaluation, Preclinical; D006801:Humans; D048088:Informatics; D007448:Invertebrates / Q000145:classification / Q000378:metabolism; D008387:Marine Toxins / Q000737:chemistry* / Q000494:pharmacology; D013058:Mass Spectrometry; D025341:Principal Component Analysis; D013056:Spectrophotometry, Ultraviolet; D013329:Structure-Activity Relationship; D014344:Trypanocidal Agents / Q000737:chemistry* / Q000494:pharmacology; D014346:Trypanosoma brucei brucei / Q000187:drug effects
chemical_list: D001688:Biological Products; D008387:Marine Toxins; D014344:Trypanocidal Agents