Affiliation:
1. Laboratory of Physiologically Active Organic Compounds Institute of Chemistry of Additives 1029 Baku Azerbaijan
2. Department of Biotechnology Faculty of Science Bartin University 74100- Bartin Turkey
3. Department of Chemistry Faculty of Sciences Atatürk University 25240 -Erzurum Turkey
4. Institute of Petrochemical Processes 1025 Baku Azerbaijan
5. Baku Engineering University 0101- Baku Azerbaijan
6. Department of Molecular Biology and Genetics Faculty of Arts and Science Kilis 7 Aralık University 79000- Kilis Turkey
7. Department of Zoology College of Science King Saud University 11451- Riyadh Saudi Arabia
Abstract
AbstractThis study focuses on the synthesis of some thiocyanate containing heterocyclic compounds. Theoretical calculations are conducted to genergate a mechanism for substituting chloride with thiocyanate in 2‐(chloromethyl)aziridine derivatives, which result in formation of thiocyanate‐based aziridine derivatives. Computations reveal that the two similar reactions have a different reaction profile, namely E1 formation is endergonic (+32.8 kcal/mol) while the E2 formation is exergonic (−62.8 kcal/mol). All heterocyclic molecules were determined for human carbonic anhydrase I, II (hCAs I and II), acetylcholinesterase (AChE), and α‐glycosidase inhibitory abilities. Results indicated that all the synthetic compounds exhibited potent inhibitory abilities against all targets as compared to the standard inhibitors, revealed by IC50 values. Ki values of novel group E1–E3 for hCA I, hCA II, AChE, and α‐glycosidase enzymes were obtained in the ranges 4.08‐15.04, 12.51–24.37, 52.07–81.21 and 1076.38–1287.55 μM, respectively. Molecular modeling results have shown that the most active molecules have binding affinity with −6.204, −4.423, −6.298, and −6.623 kcal/mol against hCA II, hCA I, α‐glycosidase, and AChE enzymes, respectively. Thiocyanate moiety specifically inhibited hCA I and hCA II enzymes. CA inhibitors have the ability to dilate retinal capillaries and suppress capillary blockage.
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2 articles.
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