title: Quantitative structure-activity relationship study of phloroglucinol-terpene adducts as anti-leishmanial agents.
abstract: Phloroglucinol class of natural products occur widely in Myrtaceae family and possess variety of biological activities viz. antimicrobial, antimalarial, cancer chemopreventive, anti-HIV and anti-leishmanial. In the present article, quantitative structure-activity relationship (QSAR) study was carried out for a series of phloroglucinol-terpene adducts exhibiting anti-leishmanial activity to find out the structural features which are crucial for the biological activity. The QSAR study was carried out using JChem for Excel and the best QSAR model was derived by multiple regression analysis. The best model of four descriptors yields squared correlation coefficient of 0.930 (s=0.096, F=65.93, P<0.0001) based on stepwise multiple regression method. The predictive ability of model was checked by cross validation method. The study indicated that the lipophilic character (CLogP), isoelectric point, Haray index and Platt index play important role in anti-leishmanial activity of compounds. Anti-leishmanial activity of several structurally similar naturally occurring euglobals has also been predicted using developed QSAR model.
authors.affiliation: Medicinal Chemistry Division, Indian Institute of Integrative Medicine, Council of Scientific and Industrial Research (CSIR), Canal Road, Jammu 180 001, India. sbharate@iiim.ac.in
authors.forename: Sandip B
authors.initials: SB
authors.lastname: Bharate
authors.forename: Inder Pal
authors.initials: IP
authors.lastname: Singh
mesh_terms: D007893:Leishmania donovani / Q000187:drug effects*; D008958:Models, Molecular; D027822:Myrtaceae / Q000737:chemistry; D010696:Phloroglucinol / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013729:Terpenes / Q000737:chemistry*; D014344:Trypanocidal Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D013729:Terpenes; D014344:Trypanocidal Agents; D010696:Phloroglucinol