Keywords
Abstract
Drug-drug interaction, as the effect of one drug, the effect of which is changed (enhanced, reduced or modified) by the presence of another drug, when they are simultaneously or sequentially administered, is an important issue in pharmacotherapy. Assessment of the risk and benefit of the concomitant use of drugs can be carried out by the Clinical Decision Support System, but this requires an appropriate database.
The aim of the study was to determine the potential for drug interaction of propoxazepam in the pharmacokinetic phase, based on its main structural and physicochemical characteristics and information, obtained from the DrugBank database for in silico analysis.
For the propoxazepam molecule, the physicochemical parameters (ionization constant, pKa, log P, log D, the number of proton donors and acceptors, and solubility) were determined using the ACD/pKaDB program. Using the HIT QSAR software complex, integral and simplex 2D descriptors and the characteristic of structural differences to the drugs of the training base (1134 structures) were calculated for the prediction of pharmacokinetic interactions.
Taking into account previous experimental and theoretical studies, compounds similar to propoxazepam have been determined and pharmacotherapeutic groups have been predicted, drugs from which can potentially participate in drug-drug interactions with propoxazepam. The most dangerous is the interaction of benzodiazepines with protease inhibitors and macrolides.