MOLECULAR DOCKING, ADMET ANALYSIS, AND VIRTUAL SCREENING IN THE STUDY OF ANTIDIABETIC AGENTS: A REVIEW OF CURRENT TRENDS
DOI:
https://doi.org/10.11603/mcch.2410-681X.2026.i3.16536Keywords:
Type 2 diabetes mellitus; antidiabetic agents; in silico studies; molecular docking; molecular dynamics; ADMET analysis; virtual screeningAbstract
Introduction. Type 2 diabetes mellitus continues to be one of the most serious challenges facing healthcare systems. The prevalence of the disease is steadily increasing, while its complications adversely affect patients’ quality of life. Today, the pharmacotherapy of T2 DM encompasses a wide range of drugs with different mechanisms of action; however, their use is often limited by undesirable side effects and insufficient long-term efficacy. This necessitates the search for new biologically active compounds with potential glucose-lowering properties. Therefore, computer-based modeling methods, collectively referred to as in silico approaches, are becoming increasingly relevant. These methods enable the analysis and rapid assessment of the glucoselowering potential of a large number of compounds, reducing the cost and simplifying the labor-intensive process of identifying biologically active substances while minimizing the need for animal testing. The aim of the study – to analyze and summarize current approaches to the application of in silico research methods, particularly molecular docking, ADMET analysis, and virtual screening, in the search for new biologically active compounds with potential glucose-lowering activity. Research Methods. A critical analysis and systematization of scientific data on current approaches to the application of in silico research methods in the search for new biologically active compounds with potential glucose-lowering activity were conducted in accordance with the aim of the study. Information was searched using international scientific databases and platforms, including PubMed, Scopus, Web of Science, and Google Scholar. The selection was based on the following keywords: diabetes mellitus, in silico studies, molecular docking, ADMET analysis, and virtual screening. Content analysis and thematic classification methods were used to systematize the data. Results and Discussion. A synthesis of the literature indicates that in silico methods play a key role in the discovery of new biologically active compounds with potential glucose-lowering activity. The application of molecular docking, ADMET analysis, and virtual screening makes it possible to predict ligand interactions with molecular targets, identify potential drug candidates, and optimize compound structures to achieve high affinity and specificity. Computer modeling also contributes to the identification of diagnostic markers and the investigation of fundamental biochemical processes. A promising direction for in silico research is the integration of virtual screening and ADMET analysis with experimental in vitro and in vivo methods to confirm the pharmacological activity of potential antidiabetic agents. Conclusions. The use of modern in silico technologies is a strategically important tool in the development of new antidiabetic drugs, enabling the acceleration of the drug discovery process, reduction of costs, and minimization of ethical concerns associated with animal testing.
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