3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 481-484)
АУТОР(И) / AUTHOR(S): Kostić D. Marina, Obradović M. Jasmina, Dragojević S. Jovana, Divac M. Vera
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DOI: 10.46793/ICCBIKG25.481K
САЖЕТАК / ABSTRACT:
Three Schiff base analogues (1–3) derived from Nilofabicin by incorporating ortho– substituted aldehydes (OH, NH₂, SH) were evaluated via in silico ADMET profiling. Compound 1 with OH substituent demonstrated the most favorable pharmacokinetic properties, including high gastrointestinal absorption, acceptable lipophilicity, and compliance with multiple drug- likeness rules. While compound 2 with NH₂ group also showed promising characteristics, compound 3 (SH substituent) exhibited drawbacks such as low solubility and absorption. These results highlight the impact of isosteric substitutions on drug-likeness and oral bioavailability.
КЉУЧНЕ РЕЧИ / KEYWORDS:
Isosteric effect, Schiff base, Nilofabicin, ADMET
ПРОЈЕКАТ / ACKNOWLEDGEMENT:
This work was supported by the Ministry of Science, Technological Development and Innovation of the Republic of Serbia [Agreements No. 451-03-136/2025-03/200378, 451- 03-137/2025-03/200122 and 451-03-136/2025-03/200122].
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