In Silico Study and Synthesis of Thiazole-Based Amino Coumarin Derivatives with Promising Carbonic Anhydrase Inhibitory Activity
1
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Kufa, Najaf, Iraq, Iraq
2
Department of Pharmaceutical Chemistry, College of Pharmacy, Al-Zahraa University for Women, Karbala, Iraq, Iraq
Submission date: 2025-12-17
Final revision date: 2026-03-06
Acceptance date: 2026-08-03
Publication date: 2026-09-30
Corresponding author
Alaa H. Fadel
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Kufa, Najaf, Iraq, Iraq
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Kufa, Najaf, Iraq, Iraq
Wiadomości Lekarskie 2026;(9):2034-2045
KEYWORDS
TOPICS
ABSTRACT
Aim:
to develop and assess four newly synthesized compounds designed to target carbonic anhydrases present in solid tumors.
Material and methods:
The chemical synthesis was done using 6-Aminocoumarin, chloro acetyl chloride, triethylamine, thiourea, glacial acetic acid, and aromatic aldehyde derivatives. To investigate cytotoxic activity, we performed docking simulations with the 2015.10 Molecular Operating Environment program and used the MTT technique.
Results:
Compounds IIIc and IIIb showed strong cytotoxicity against tumor cells (IC₅₀ = 17.67 and 21.57 μM) and lower toxicity toward normal cells (IC₅₀ = 86.63 and 135.01 μM), indicating better selectivity than cisplatin. Docking results revealed higher binding affinity than acetazolamide, due to effective interactions with key amino acids. The substituted thiazole ring also enhanced molecular flexibility and receptor binding.
Conclusions:
This study evaluated newly synthesized aminocoumarin–thiazole hybrid compounds as potential anticancer agents against breast cancer. Compounds IIIa–d showed cytotoxic activity with IC₅₀ values of 17.67–42.63 μM, with IIIc and IIIb being the most potent. In silico results supported their strong binding potential. These compounds demonstrated lower toxicity in normal cells compared to cisplatin, indicating selective action against cancer cells. Therefore, IIIc and IIIb may serve as promising candidates for breast cancer treatment, although further in vivo studies are required.
to develop and assess four newly synthesized compounds designed to target carbonic anhydrases present in solid tumors.
Material and methods:
The chemical synthesis was done using 6-Aminocoumarin, chloro acetyl chloride, triethylamine, thiourea, glacial acetic acid, and aromatic aldehyde derivatives. To investigate cytotoxic activity, we performed docking simulations with the 2015.10 Molecular Operating Environment program and used the MTT technique.
Results:
Compounds IIIc and IIIb showed strong cytotoxicity against tumor cells (IC₅₀ = 17.67 and 21.57 μM) and lower toxicity toward normal cells (IC₅₀ = 86.63 and 135.01 μM), indicating better selectivity than cisplatin. Docking results revealed higher binding affinity than acetazolamide, due to effective interactions with key amino acids. The substituted thiazole ring also enhanced molecular flexibility and receptor binding.
Conclusions:
This study evaluated newly synthesized aminocoumarin–thiazole hybrid compounds as potential anticancer agents against breast cancer. Compounds IIIa–d showed cytotoxic activity with IC₅₀ values of 17.67–42.63 μM, with IIIc and IIIb being the most potent. In silico results supported their strong binding potential. These compounds demonstrated lower toxicity in normal cells compared to cisplatin, indicating selective action against cancer cells. Therefore, IIIc and IIIb may serve as promising candidates for breast cancer treatment, although further in vivo studies are required.
| eISSN: | 2719-342X |
| ISSN: | 0043-5147 |
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