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RAS BiologyБиоорганическая химия Russian Journal of Bioorganic Chemistry

  • ISSN (Print) 0132-3423
  • ISSN (Online) 1998-2860

Searching for Possible Sites of Electrophils Conjugation with Biomolecules Using Molecular Modeling Methods

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PII
S19982860S0132342325030129-1
DOI
10.7868/S1998286025030129
Publication type
Article
Status
Published
Authors
D. A. Belinskaia
  • Affiliation: Sechenov Institute of Evolutionary Physiology and Biochemistry of the Russian Academy of Sciences
E. I. Savelieva
  • Affiliation: Research Institute of Hygiene, Occupational Pathology and Human Ecology
Volume/ Edition
Volume 51 / Issue number 3
Pages
496-515
Abstract
The ability to rapidly form adducts with nucleophilic groups of proteins, nucleic acids and lipids largely determines the toxic effects of electrophiles. Considering that the number of toxic electrophiles is practically unlimited, and they can form adducts with many molecular targets, a purely empirical approach to characterizing the adductome is obviously unproductive. The aim of this study is to develop a method for primary in silico assessment of the probability of conjugation of electrophiles with a particular modification site. For the model group of electrophiles, the quantum-chemical indices were calculated using the density functional theory method, and the molecular docking method was used to search for priority sites of covalent binding of the studied compounds. Based on the obtained results, a scale for assessing the hardness of electrophiles was developed and an algorithm for computer selection of possible conjugation sites of electrophiles with biological macromolecules was compiled.
Keywords
электрофилы аддукты теория функционала плотности квантово-химические индексы молекулярный докинг
Date of publication
07.12.2025
Year of publication
2025
Number of purchasers
0
Views
6

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