title: Aconitum and Delphinium alkaloids "Drug-likeness" descriptors related to toxic mode of action.
abstract: Large series of Aconitum and Delphinium alkaloids have been investigated by means of QSAR analysis. Descriptors related to "drug-likeness" of molecules were selected to discriminate between "drugs" and "non-drugs" amongst diterpenoid alkaloids of interest. A usefulness of such approach has been assessed and it proved to give reliable results on whether a particular diterpenoid alkaloid is likely to be either poison or drug. A number of QSAR models with "drug-likeness" descriptors have also been obtained and discussed in terms of their relativity to the mode of toxic action exhibited by the alkaloids. The QSAR models were obtained with r value in the range 0.69-0.94. The q(2) (cross validation of r(2)) values also confirm the statistical significance of our models.
authors.affiliation: Chemistry Department, National University of Uzbekistan named after Mirzo Ulugbek, Vuzgorodok, Tashkent 700174, Uzbekistan; Institute of Chemistry of Plant Substances, Kh. Abdullaev Str. 77, Tashkent 700170, Uzbekistan.
authors.forename: Malakhat A
authors.initials: MA
authors.lastname: Turabekova
authors.forename: Bakhtiyor F
authors.initials: BF
authors.lastname: Rasulev
authors.forename: Farkhad N
authors.initials: FN
authors.lastname: Dzhakhangirov
authors.forename: Shavkat I
authors.initials: SI
authors.lastname: Salikhov