Comparative Structural Study and Molecular Docking of Indoline Spiropyrans Containing α-Lipoic Acid Fragment

This work deals with the study of two derivatives of spiropyrans of indoline series and α-lipoic acid, which are considered as potential photopharmacological agents with controllable biological activity. The structure of the compounds has been studied in detail by X-ray diffraction analysis that rev...

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Bibliographic Details
Published in:Doklady. Chemistry 2021-06, Vol.498 (2), p.104-111
Main Authors: Ozhogin, I. V., Tkachev, V. V., Kozlenko, A. S., Pugachev, A. D., Lukyanova, M. B., Aldoshin, S. M., Minkin, V. I., Lukyanov, B. S.
Format: Article
Language:English
Subjects:
Acids
Biological activity
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Industrial Chemistry/Chemical Engineering
Lipoic acid
Molecular docking
Proteins
Spiropyrans
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Summary:This work deals with the study of two derivatives of spiropyrans of indoline series and α-lipoic acid, which are considered as potential photopharmacological agents with controllable biological activity. The structure of the compounds has been studied in detail by X-ray diffraction analysis that revealed high lability of lipoic acid fragments. To assess potential biological activity, molecular docking for the possibility of spiropyran molecule to bind to amylin protein in order to inhibit its aggregation has been performed. The results of molecular docking showed a potential increase in the affinity of spirocyclic derivatives toward this protein as compared with α-lipoic acid.
ISSN:0012-5008
1608-3113
DOI:10.1134/S0012500821060021