Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds |
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| Authors: | Yunjiang Feng Marc Campitelli Rohan A Davis Ronald J Quinn |
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| Institution: | Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia; E-Mails: (Y.F.); (M.C.); (R.A.D.) |
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| 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. |
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| Keywords: | trypanosomiasis marine natural products chemical clustering ChemGPS-NP drug-like physicochemical properties |
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