Computer-aided evaluation of targets and biological activity spectra for new piperidine derivatives

Khaiitova M.
2023 National Scientific Medical Center

Journal of Clinical Medicine of Kazakhstan
2023 #20 Issue 4 60 - 67 pp.

Background: The unique ability of piperidine to combine with various molecular fragments makes it possible to use its chemical structure to create new drugs with potential pharmacological effects. However, preliminary studies are required to predict the activity of new compounds in order to determine the direction of further preclinical studies. Aim: This study aims at determining the potential targets and spectrum of biological activity of new piperidine derivatives by the in silico method. Material and methods: Prediction of the effects on targets and the spectrum of biological activity of three new piperidine derivatives synthesized at the Bekturov Institute of Chemical Sciences JSC was analyzed in this study. The chemical structures of these compounds were studied in silico using the web tool SwissTargetPrediction to identify the most likely protein targets. PASS (Prediction of Activity Spectra for Substances) online tool was used to predict the possible pharmacological activity of the studied compounds. Results: New modified piperidine derivatives are able to affect different enzymes, receptors, transport systems, voltage-gated ion channels, thereby providing a wide range of biological activities applicable in various fields of medicine. These substances represent interest in the treatment of cancer, central nervous system diseases, as local anesthetic, antiarrhythmic and antimicrobial agents, and are promising for pharmacological activity demonstration in preclinical studies. Conclusion: A comprehensive analysis of the above results leads to the conclusion that the compounds under study should be considered as potential substances for the design of new highly effective medicinal agents with a wide range of practical applications.

biological activity spectra , computer prediction , in silico , PASS , piperidine derivatives , SwissTargetPrediction

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Department of Pharmacology, Kazakh National Medical University named after S.D. Asfendiyarov, Almaty, Kazakhstan

Department of Pharmacology

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