title: Structure-activity relationship investigations of leishmanicidal N-benzylcytisine derivatives.
abstract: In vitro leishmanicidal activity of 16 N-benzylcytisine derivatives has been evaluated using Leishmania donovani axenic amastigotes. In general, halogen (bromo-, chloro-) derivatives appeared to be more toxic against parasites than their parent compounds. Quantum-chemical calculations helped to recognize certain patterns in the structure of frontier orbitals related to bioactivity of compounds. Thus, the presence of halogen atom is shown to have a significant effect on both distribution and the energy of LUMOs thereby on potent activity that was also confirmed by Quantitative-Structure Activity Relationship (QSAR) analysis. Experimentally and theoretically observed structure-cytotoxicity relationships are described.
authors: Chemistry Department, National University of Uzbekistan, Vuzgorodok, Tashkent, Uzbekistan. malohathon@yahoo.com
authors: Malakhat A
authors: MA
authors: Turabekova
authors: Valentina I
authors: VI
authors: Vinogradova
authors: Karl A
authors: KA
authors: Werbovetz
authors: Jeffrey
authors: J
authors: Capers
authors: Bakhtiyor F
authors: BF
authors: Rasulev
authors: Mikhail G
authors: MG
authors: Levkovich
authors: Shukhrat B
authors: SB
authors: Rakhimov
authors: Nasrulla D
authors: ND
authors: Abdullaev
mesh_terms: D000818:Animals; D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology*; D020128:Inhibitory Concentration 50; D007893:Leishmania donovani / Q000187:drug effects*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011807:Quinolizines / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000981:Antiprotozoal Agents; D011807:Quinolizines