Computer Prediction of the Bioactivity of Potential Drugs of Biological/ Biotechnological Origin – Propargyl Ethers with Pharmacophore Group as a Stage of Drug Development

Abstract

Abstract. The aim of the study is to introduce the Al Tools toolkit into the process of developing new drugs that contain acetylene fragments as a scaffold. Propargyl organic substances differ from other compounds in their increased chemical and, accordingly, biological activity, since these molecules contain a terminal triple bond in a complex with a different set of pharmacophores. Propargyl compounds remain an interesting object in the search for new biologically active substances (BAS) for the creation of effective drugs in the future. The starting compound in the synthesis of propargylic compounds is propargylic alcohol, on the basis of which a range of biologically active substances have already been synthesized that have found their application in medicine and pharmacy. Propargyl molecules are actively used in bioisosteric substitution procedures, which opens up a wide field for the creation of new biologically active substances. However, to calculate the degree of biological effectiveness, physical parameters and chemical characteristics of the propargylic compounds that are planned to be synthesized, computer analysis, rational drug design in silico – targeted search for BAS, pharmacophore modeling, virtual screening helps. It is important to identify proteins and ligands that the synthesized compounds will act on, based on the results obtained by methods of biological and chemical predictive informatics. During the procedure for evaluating the structure and action of the synthesized molecule, the hypothesis of «molecular similarity» is used. A comparative analysis of the chemical structure features of new unannealed propargyl polyfluorosubstituted ethers and their structurally related compounds, as well as the relationship between their structure and biological activity, was conducted. Computer prediction of physicochemical parameters and potential biological properties and off-target effects of new unannealed propargyl alcohol derivatives and their related compounds was performed using the Swiss TargetPredictio program (SIB Swiss Institute of Bioinformatics).