This 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.
To find novel classes of potential fuel additives of multivalent activity, particularly antioxidants, a series of recently synthesized ethyl-6-amino-5-cyan-methyl-4-aryl-4H-pyran-3-carboxylates have been investigated using model oxidative reactions. The compounds studied appear to be prospective inhibitors of hydrocarbons oxidation. Some of them are antioxidants of combined action, breaking the chains of the oxidative reactions with cumene peroxide radicals and catalytically decomposing cumene hydroperoxide.
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