In silico evaluation of the pharmacological activity of triazoloazepine derivatives
Abstract
The aim of the article is to predict the potential pharmacological activity of N-aryl-tetrahydro-5H-[1,2,4]triazolo-[4,3-a]azepin-3-ylmethyl)-amines and to establish a correlation relationship between the probability of biological activity and quantum chemical parameters of molecules.
Materials and methods. The calculation of quantum chemical parameters of molecules was performed using the ChemOffice software. Prediction of bioavailability and pharmacokinetic parameters was performed using the SwissADME online resource. Prediction of probable target proteins was performed using the online resource SuperPred. Molecular docking was performed using Webina 1.0.5, visualization and analysis of interactions were performed using Discovery Studio Visualizer. Microsoft Excel was used to perform correlation and regression analyses on the coordinates “binding affinity – quantum chemical descriptors.”
Results. The molecules of the studied triazoloazepine derivatives have electrophilic properties, as indicated by the energy values of the lower vacant molecular orbital. They contain several adsorption reaction centers, in particular, positively charged amine nitrogen atom and nitrogen atom common to the triazole and azepine cycles, as well as negatively charged nitrogen atoms of the triazole cycle. According to calculations, high bioavailability and low risks of hepatotoxicity and neurotoxicity are expected, meeting the requirements for potential drugs. An assessment of the compliance of…
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