Theoretical studies of anomeric amids on enzme inhibitors
Publish place: 27th Iranian Seminar on Organic Chemistry
Publish Year: 1398
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISOC27_053
تاریخ نمایه سازی: 19 اسفند 1399
Abstract:
Anomeric effect has found its influential position in the field of chemistry and it can be defined as stereoelectronic stabilizing effect that favor the placement of electronegative substituents in the axial, rather than equatorial, position in a pyranoid ring system at C11. Recently, our research groups have introduced a new mechanistic outlook for the oxidative aromatization of some heterocyclic compounds based on anomeric effect and present the term of “anomeric based oxidation (ABO)” as an explanation for the final step of aromatization mechanism3-5. The modeling and the appropriate calculations on the structures (A-D) (enzme inhibitors of 5-lipoxygenase) have undertaken by DFT-B3LYP/6-31G* method in the vacuum state2. The theoretical studies on anomeric amids in the structures show that amid groups are not planner and amid resonance are not described as a HOMO-LUMO interaction. In this structure amid groups constitute a class of "twised amid". The obtained data will be presented
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Authors
Mahya Kiafar,
Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan, P.O. Box: ۶۵۱۷۸۳۸۶۸۳, Iran.
Avat(Arman) Taherpour,
Department of Organic Chemistry, Razi University, Kermanshah, P.O. Box: ۶۷۱۴۹-۶۷۳۴۶, Iran.Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah
Mohammad Ali Zolfigol
Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan, P.O. Box: ۶۵۱۷۸۳۸۶۸۳, Iran.