The cytotoxic effect of some synthetic nitrogen-containing heterocyclic compounds on cultures of tumour and normal cells and the calculation of their ADME, QSAR, and DFT pharmacological properties

The cytotoxic effect of several synthetic nitrogen-containing heterocyclic compounds on cultures tumour and normal cells the calculation their ADME, QSAR, DFT pharmacological properties
 aim. purpose our work was to investigate influence some compounds, namely imidazole, aurones, triazole culture melanoma mouse B16, human glioma U251 HEK293 properties calculation.
 Materials methods. estimation cell viability in conditions investigated drugs carried out by MTT. ADME data screening performed SWISSADME server. QSAR calculations were Way2Drug servers (cancerogenicity predicted with ROSC-Pred, metabolism – RA, side effects using AdverPred server, LD50 Gusar software). functional density (DFT) B3LYP exchange-correlation base set 6-31 G (D, P) MMFF94 force field Avogadro program.
 results. It found that 1 2 are toxic for HEK293, 3, 4, 6 7 low-toxic, 5 does not inhibit growth at all. Our study has demonstrated case line 2, 3 non-toxic general, substances 1, 5, have significant toxicity. In a cancer toxic, compound is any concentration. test (1–7) possess drug-like properties. All meet Lipinski’s “rule five” criteria. BOILED-Egg model demonstrates may penetrate blood-brain barrier, all except can be absorbed intestine, cleaved gastrointestinal tract 6, resistance digestive enzymes. analysis showed these mainly metabolized mechanisms N- O-glucuronidation C-oxidation. obtained indicate smallest achieved intravenously introduced largest toxicity oral administration 6. completely noncarcinogenic, other affect thyroid glands hematopoietic system. This result requires further research when into practical application. shown stable reactive.
 Conclusions. Differences sensitivity lines dose-dependent detected during should considered calculating optimal working concentrations drugs. results necessary understand use preclinical studies