In silico EVALUATION OF THE PHARMACOKINETICS AND TOXICITY OF NOVEL PIPERIDINE DERIVATIVES
Abstract
Introduction. Modern computer modeling methods make it possible to predict the biological activity and pharmacokinetic properties of compounds at early stages of drug development, thereby accelerating the identification of promising candidates. Piperidine derivatives are of particular interest due to their high potential pharmacological value. The aim of this study is to evaluate the biological activity, pharmacokinetic parameters, and toxicity of novel piperidine derivatives using in silico methods. Results and discussion. Four new compounds were synthesized via aminomethylation of 1-(2- ethoxyethyl)-4-ethynylpiperidin-4-ol esters, isolated by column chromatography on Al2O3, and characterized using physicochemical analysis methods. Biological activity was assessed using the PASS program, pharmacokinetics via SwissADME, and toxicity via ProTox-III. The compounds demonstrated a high probability of antibacterial, anti-inflammatory, and analgesic activity, as well as potential effectiveness in the treatment of osteoporosis, diabetic neuropathy, and neurological disorders. Pharmacokinetic analysis indicated good absorption and the ability to cross the blood–brain barrier. According to ProTox-III, the compounds showed predominantly low toxicity (lowest for compound 5, LD50 = 2935 mg/kg). Conclusion. Compounds 2, 3, 6, and 7 are considered especially promising for further research due to their high bioavailability and low toxicity. The results support the feasibility of continued…
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Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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