title: Antitrypanosomal activity & docking studies of isolated constituents from the lichen Cetraria islandica: possibly multifunctional scaffolds.
abstract: Chemical investigation of the lichen Cetraria islandica has led to the isolation of four compounds identified as protolichesterinic acid, lichesterinic acid, protocetraric acid and fumarprotocetraric acid. Their structures were characterized using their physical and spectroscopic data. Using an Alamarblue™ 96 well microplate assay, these compounds were tested to evaluate their trypanocidal activity against Trypanosoma brucei brucei. Protolichesterinic acid (MIC = 6.30 µM) and lichesterinic acid (MIC = 12.5 µM) showed very significant activity against the test organism. Docking studies (GRIP technique) of these molecules revealed their strong affinity towards possible targets of Trypanosoma brucei such as riboflavin kinase, sterol-14α-demethylase (CYP51), rohedsain and glutathione synthetase. Hydrophobicity played a significant role in their antitrypanosomal activity.
authors.forename: John Ogbaji
authors.initials: JO
authors.lastname: Igoli
authors.forename: Alexander Irvine
authors.initials: AI
authors.lastname: Gray
authors.forename: Carol Jean
authors.initials: CJ
authors.lastname: Clements
authors.forename: Poorna
authors.initials: P
authors.lastname: Kantheti
authors.affiliation: Division of Biotechnology, Netaji Subhas Institute of Technology, Azad Hind Fauz Marg, Sector-3, Dwarka-110078 New Delhi-78, India. rajeevsingla26@gmail.com.
authors.forename: Rajeev Kumar
authors.initials: RK
authors.lastname: Singla
mesh_terms: D008011:Lichens / Q000737:chemistry*; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014344:Trypanocidal Agents / Q000737:chemistry* / Q000494:pharmacology*; D014346:Trypanosoma brucei brucei / Q000187:drug effects*
chemical_list: D014344:Trypanocidal Agents