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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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| Published in: | Doklady. Chemistry 2021-06, Vol.498 (2), p.104-111 |
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| Main Authors: | , , , , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c316t-dea3c26bbfd66e2b95399045042cd1e51eb047f56c8f3136dbe8332ac16802793 |
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| cites | cdi_FETCH-LOGICAL-c316t-dea3c26bbfd66e2b95399045042cd1e51eb047f56c8f3136dbe8332ac16802793 |
| container_end_page | 111 |
| container_issue | 2 |
| container_start_page | 104 |
| container_title | Doklady. Chemistry |
| container_volume | 498 |
| creator | Ozhogin, I. V. Tkachev, V. V. Kozlenko, A. S. Pugachev, A. D. Lukyanova, M. B. Aldoshin, S. M. Minkin, V. I. Lukyanov, B. S. |
| description | 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. |
| doi_str_mv | 10.1134/S0012500821060021 |
| format | article |
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V. ; Tkachev, V. V. ; Kozlenko, A. S. ; Pugachev, A. D. ; Lukyanova, M. B. ; Aldoshin, S. M. ; Minkin, V. I. ; Lukyanov, B. S.</creator><creatorcontrib>Ozhogin, I. V. ; Tkachev, V. V. ; Kozlenko, A. S. ; Pugachev, A. D. ; Lukyanova, M. B. ; Aldoshin, S. M. ; Minkin, V. I. ; Lukyanov, B. S.</creatorcontrib><description>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.</description><identifier>ISSN: 0012-5008</identifier><identifier>EISSN: 1608-3113</identifier><identifier>DOI: 10.1134/S0012500821060021</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Acids ; Biological activity ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Industrial Chemistry/Chemical Engineering ; Lipoic acid ; Molecular docking ; Proteins ; Spiropyrans</subject><ispartof>Doklady. Chemistry, 2021-06, Vol.498 (2), p.104-111</ispartof><rights>Pleiades Publishing, Ltd. 2021. ISSN 0012-5008, Doklady Chemistry, 2021, Vol. 498, Part 2, pp. 104–111. © Pleiades Publishing, Ltd., 2021. Russian Text © The Author(s), 2021, published in Doklady Rossiiskoi Akademii Nauk. Khimiya, Nauki o Materialakh, 2021, Vol. 498, pp. 42–50.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-dea3c26bbfd66e2b95399045042cd1e51eb047f56c8f3136dbe8332ac16802793</citedby><cites>FETCH-LOGICAL-c316t-dea3c26bbfd66e2b95399045042cd1e51eb047f56c8f3136dbe8332ac16802793</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Ozhogin, I. V.</creatorcontrib><creatorcontrib>Tkachev, V. V.</creatorcontrib><creatorcontrib>Kozlenko, A. S.</creatorcontrib><creatorcontrib>Pugachev, A. D.</creatorcontrib><creatorcontrib>Lukyanova, M. B.</creatorcontrib><creatorcontrib>Aldoshin, S. M.</creatorcontrib><creatorcontrib>Minkin, V. I.</creatorcontrib><creatorcontrib>Lukyanov, B. S.</creatorcontrib><title>Comparative Structural Study and Molecular Docking of Indoline Spiropyrans Containing α-Lipoic Acid Fragment</title><title>Doklady. Chemistry</title><addtitle>Dokl Chem</addtitle><description>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.</description><subject>Acids</subject><subject>Biological activity</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Lipoic acid</subject><subject>Molecular docking</subject><subject>Proteins</subject><subject>Spiropyrans</subject><issn>0012-5008</issn><issn>1608-3113</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp1kM1KxDAURoMoOI4-gLuA6-pN0qTtcqh_AyMuRtclTdIhYyepSSvMY_kiPpMtI7gQV_fCd8698CF0SeCaEJberAEI5QA5JSAAKDlCMyIgT9gYH6PZFCdTforOYtwCQJGxfIZ2pd91Msjefhi87sOg-iHIdlwHvcfSafzkW6OGVgZ869WbdRvsG7x02rfWjUpng-_2QbqIS-96ad2EfH0mK9t5q_BCWY3vg9zsjOvP0Ukj22gufuYcvd7fvZSPyer5YVkuVoliRPSJNpIpKuq60UIYWhecFQWkHFKqNDGcmBrSrOFC5Q0jTOja5IxRqYjIgWYFm6Orw90u-PfBxL7a-iG48WVFecbTgkDGR4ocKBV8jME0VRfsToZ9RaCaWq3-tDo69ODEkXUbE34v_y99A-PleeM</recordid><startdate>20210601</startdate><enddate>20210601</enddate><creator>Ozhogin, I. 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Chemistry</jtitle><stitle>Dokl Chem</stitle><date>2021-06-01</date><risdate>2021</risdate><volume>498</volume><issue>2</issue><spage>104</spage><epage>111</epage><pages>104-111</pages><issn>0012-5008</issn><eissn>1608-3113</eissn><abstract>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. 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| ispartof | Doklady. Chemistry, 2021-06, Vol.498 (2), p.104-111 |
| issn | 0012-5008 1608-3113 |
| language | eng |
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| source | Springer Link |
| subjects | Acids Biological activity Chemistry Chemistry and Materials Science Chemistry/Food Science Industrial Chemistry/Chemical Engineering Lipoic acid Molecular docking Proteins Spiropyrans |
| title | Comparative Structural Study and Molecular Docking of Indoline Spiropyrans Containing α-Lipoic Acid Fragment |
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