Aconitum and Delphinium alkaloids "Drug-likeness" descriptors related to toxic mode of action

Malakhat A Turabekova; Bakhtiyor F Rasulev; Farkhad N Dzhakhangirov; Shavkat I Salikhov

doi:10.1016/j.etap.2007.10.035

Aconitum and Delphinium alkaloids "Drug-likeness" descriptors related to toxic mode of action

Environ Toxicol Pharmacol. 2008 May;25(3):310-20. doi: 10.1016/j.etap.2007.10.035. Epub 2007 Nov 17.

Authors

Malakhat A Turabekova¹, Bakhtiyor F Rasulev, Farkhad N Dzhakhangirov, Shavkat I Salikhov

Affiliation

¹ 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.

PMID: 21783868
DOI: 10.1016/j.etap.2007.10.035

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.