Prediction of biological activity of 4-(3,4 dimethoxybenzylidene)amino)-5-(2-fluorophenyl)-4H-1,2,4 triazole-3-thiol

Among the various heterocyclic systems, 1,2,4-triazole derivatives occupy a leading position due to a whole range of unique and valuable properties. 1,2,4-triazole derivatives exhibit a wide range of pharmacological activity, affecting various biochemical processes while having minimal toxicity. Due to their unique chemical structure, these heterocyclic compounds exhibit different biological properties, making them promising for developing new drugs. The work aimed to study new types of activity of 4-(3,4-dimethoxybenzylidene)amino)-5-(2-fluorophenyl)-4Н-1,2,4-triazole-3-thiol using in silico methods, which will allow to expand the avenues of scientific research and establish a promising direction for further testing for this compound. Virtual screening of the compound was performed using the free online service SwissTargetPrediction. Molecular docking was performed using Autodock 4.2.6. Results were visualized using Schrödinger Release 2018-1: Schrödinger, LLC, New York, NY, 2018. ADME assessment was performed using the free SwissADME tool. Analysis of the results of the computer screening demonstrates a promising search for inhibitors of alkaline phosphatase, histidine kinase, phosphodiesterase, anti-inflammatory, antiviral, antitumor, and antifungal activity in 4-(3,4-dimethoxybenzylidene)amino)-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol. The structure of the most active inhibitor in its most probable docked conformation is complementary, which is explained by the presence of a structural element – the 1,2,4-triazole ring. Due to its physical properties, pharmacokinetics, and drug similarity indicators, the selected compound is a promising object for developing a new medicinal substance with antifungal properties.