In silico and in vitro research of potential antineoplastic amino acid derivatives of indolocarbazol glycosides properties

Objective: to evaluate the prospects of the glycosides of indolocarbazole containing amino acid residues as potential antitumor compounds. Materials and methods. For 32 compounds by structural formulas using the methods of chemoinformatics, a number of molecular descriptors and the probability of manifestation of various types of biological activity were calculated, the cytotoxic activity was evaluated in vitro by methylthiazole tetrazolium (MTT) assay using five human tumor cell lines. Results. For the studied amino acid derivatives of glycosides of indolocarbazole, a high probability of antitumor activity with a low probability of cytotoxic activity in vitro is predicted by computer method. Low cytotoxic activity was confirmed in the MTT test on 5 cell lines. Computer methods were used to predict the mechanisms of possible antitumor activity and to calculate a number of molecular descriptors that are important for the qualification of substances as potential drugs. Conclusion. It is expedient to study the antitumor activity of amino-acid derivatives of glycosides of indolocarbazole in experiments on animals with transplanted tumors.

гликозид индолокарбазолов, аминокислотное производное, противоопухолевая активность, цитотоксичность, прогнозирование биологической активности, glycoside of indolocarbazoles, amino acid derivative, antitumor activity, cytotoxicity, prediction of biological activity