Molecular electrostatic potential as a factor of drug-receptor recognition
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Updated: Sep 20, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Felix S Dukhovich1, Michael B Darkhovskii
1State Research Institute of Organic Chemistry and Technology, Shosse Entuziastov 23, 111024 Moscow, Russia.
Abstract:
When a drug molecule approaches a non-specific acceptor both molecules are in electrostatic fields of equal sign which prevents drug-acceptor complex formation. At the same time, the drug-acceptor system does not achieve the thermodynamic global minimum. Otherwise, when a certain drug interacts with its specific receptor, mutual compensation of their molecular electrostatic potentials takes place. Then separate atoms and groups of the drug molecule can bind to the receptor. We show that the fundamental role of molecular electrostatic potential in the process of drug-receptor recognition consists in fast correction of errors.
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