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Climatia E.,University of Tuscia | Mastrogiovannia F.,University of Tuscia | Valeria M.,University of Tuscia | Salvinib L.,Toscana Life science | And 5 more authors.
Natural Product Communications | Year: 2013

Ethanolic extracts of Salvia officinalis leaves demonstrated antibacterial activity against Bacillus cereus. Fractionation of the extracts led to the isolation of the most active antibacterial compound, which, from spectroscopic and LC-MS evidence, was proved to be the diterpene, methyl carnosate.

Turabekova M.A.,National University of Uzbekistan | Turabekova M.A.,Institute of Chemistry of Plant Substances | Vinogradova V.I.,Institute of Chemistry of Plant Substances | Werbovetz K.A.,Ohio State University | And 5 more authors.
Chemical Biology and Drug Design | Year: 2011

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. © 2011 John Wiley & Sons A/S.

Turabekova M.A.,Jackson State University | Turabekova M.A.,Institute of Chemistry of Plant Substances | Rasulev B.F.,Jackson State University | Rasulev B.F.,Institute of Chemistry of Plant Substances | And 5 more authors.
Journal of Environmental Science and Health - Part C Environmental Carcinogenesis and Ecotoxicology Reviews | Year: 2014

The duration of anesthesia (related to protein binding of a drug) and the onset time (determined by the pKa) are important characteristics in assessment of local anesthetic agents. They are known to be affected by a number of factors. Early studies of antiarrhythmic diterpenoid alkaloids from plants Aconitum and Delphinium suggested that they possess local anesthetic activity due to their ability to suppress sodium currents of excited membranes.In this study we utilized toxicity, duration, and onset of action as endpoints to construct Quantitative Structure-Activity Relationship (QSAR) models for the series of 34 diterpenoid alkaloids characterized by local anesthetic activity using genetic algorithm-based multiple linear regression analysis/partial least squares and simplified molecular input line entry system (SMILES)-based optimal descriptors approach. The developed QSAR models correctly reflected factors that determine three endpoints of interest. Toxicity correlates with descriptors describing partition and reactivity of compounds. The duration of anesthesia was encoded by the parameters defining the ability of a compound to bind at the receptor site. The size and number of H-bond acceptor atoms were found not to favor the speed of onset, while topographic electronic descriptor demonstrated strong positive effect on it. SMILES-based optimal descriptors approach resulted in overall improvement of models. This approach was shown to be more sensitive to structural peculiarities of molecules than regression methods.The results clearly indicate that obtained QSARs are able to provide distinct rationales for compounds optimization with respect to particular endpoint. © 2014 Copyright © Taylor & Francis Group, LLC.

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