Theoretical insight into redox properties of 9-Acridinyl amino acid derivatives

3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 591-594) 

 

АУТОР(И) / AUTHOR(S): Aleksandra Ilić, Marija Popović-Nikolić, Mara Aleksić, Katarina Nikolić

 

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DOI:  10.46793/ICCBIKG25.591I

САЖЕТАК / ABSTRACT:

The redox properties of 9-acridinyl amino acid derivatives, previously studied electrochemically, were considered in computational study. Some useful DFT parameters, MEP, EHOMO and ELUMO energies were used to consider charge distribution and electronic density of investigated compounds in terms of their electrochemical behavior. Obtained results supported electrochemical findings and indicated on additional redox centers.

КЉУЧНЕ РЕЧИ / KEYWORDS:

9-Cl-acridine derivatives, molecular electrostatic potential, molecular orbitals

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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