Consideration of electrophoretic behavior of some imidazoline and α- adrenergic receptors ligands using DFT approach

АУТОР(И) / AUTHOR(S): Alen Čebzan, Marija Popović-Nikolić, Slavica Oljačić, Katarina Nikolić

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DOI:  10.46793/ICCBIKG25.612C

САЖЕТАК / ABSTRACT:

The influence of electronic properties of some imidazoline and α-adrenergic receptors ligands on their electrophoretic behavior, was investigated in DFT study, using B3LYP/6-31G (d,p) basis set. The values of quantum chemical-based molecular descriptors (chemical potential (μ), electronegativity (χ), chemical hardness (η), global softness (S), and electrophilicity index (ω)) were considered in terms of relation with the previously determined effective electrophoretic mobility (µeff) values. Significant relation was observed for descriptors: S, ω, and η, suggesting on the influence of the ease of polarization and charge redistribution on electrophoretic mobility of some imidazoline and α-adrenergic receptors ligands.

КЉУЧНЕ РЕЧИ / KEYWORDS:

quantum chemical-based molecular descriptors, chemical hardness, global softness, electrophilicity index, µeff

ПРОЈЕКАТ / ACKNOWLEDGEMENT:

This research was funded by the Ministry of Science, Technological Development and Innovation, Republic of Serbia through two Grant Agreements with University of Belgrade-Faculty of Pharmacy No 451-03-136/2025-03/ 200161and No 451-03-137/2025- 03/ 200161. The authors thank the COST Actions CA22125 and CA23111 of the European Community for support.

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