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VolSurf analysis of pharmacokinetic properties for several antifungalsesquiterpene lactones isolated from Greek Centaurea sp.
Authors:Catherine?Koukoulitsa  author-information"  >  author-information__contact u-icon-before"  >  mailto:koukoulitsa@pharm.uoa.gr"   title="  koukoulitsa@pharm.uoa.gr"   itemprop="  email"   data-track="  click"   data-track-action="  Email author"   data-track-label="  "  >Email author,George?D.?Geromichalos,Helen?Skaltsa
Affiliation:(1) Department of Pharmacognosy & Chemistry of Natural Products, School of Pharmacy, University of Athens, Panepistimiopolis, Zografou, GR-157 71 Athens, Greece;(2) Symeonidio Research Center, Theagenio Cancer Hospital, Thessaloniki, Greece
Abstract:Summary Sesquiterpene lactones are terpenoid compounds characteristic of the Asteraceae (Compositae) possessing a variety of biological activities, such as cytotoxic, antitumor, antibacterial, and antifungal. The prediction of the pharmacokinetic profile of several antifungal sesquiterpene lactones, isolated from Greek taxa of Centaurea sp., was undertaken in this study using the VolSurf procedure. The molecules were projected on the following pre-calculated ADME models: Caco-2 cell permeability, plasma protein affinity, blood–brain barrier permeation and thermodynamic solubility. The in silico projection revealed a non optimal pharmacokinetic profile for the studied compounds. ADME in silico screening of a semi-synthetic derivatives virtual library has been performed in order to optimize the pharmacokinetic properties. A number of derivatives were proposed as it was predicted to have higher Caco-2 cell permeability, while the pharmacokinetic behaviour regarding BBB penetration, protein binding and solubility was mainly preserved. Part of the results has been presented in: [36] 11th Panhellenic Pharmaceutical Congress [37] 15th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling
Keywords:ADME   sesquiterpene lactones   virtual screening   VolSurf
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