Abstract
Predictive strategies and approaches are now widely used by scientists in molecular biology and chemistry for the synthetic design of potentially active compounds.
 Comparative molecular field analysis (CoMFA) is a technique for determining three-dimensional quantitative structure-activity relationships (3D QSAR). According to the methodology, it is necessary to choose the bioactive conformation of each studied compound, and all structures are superimposed. According to the results, mapping was carried out and thus the steric and electrostatic fields of these molecules are calculated, which makes possible to evaluate further favorable ways for functionalization of the tested substances.
 The 1,2,4-triazole fragment is a proven valuable component in medicine, as it is part of a number of medicines, and in recent works we have also proven their high biological effect and predicted ways of using condensed and functional derivatives.
 In the framework, we conducted the synthesis of prenyl-alkylated bis-1,2,4-triazoles and CoMFA studies with the aim of evaluating directions for further synthetic design and functionalization of the target compounds to increase their valuable bioproperties.
 Keywords: bis-1,2,4-triazole; alkylation; CoMFA; bioactivity.
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Schedule a callMore From: Scientific Bulletin of the Uzhhorod University. Series «Chemistry»
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