Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone
Аутори
Lazić, Anita M.Đorđević, Ivana S.
Radovanović, Lidija D.
Popović, Dragan M.
Rogan, Jelena R.
Trišović, Nemanja P.
Janjić, Goran V.
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7-
benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo
and heterochiral dimeric motifs associated with the presence of different intermolecular
interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a
bigger number of the contacts in the environment of the tetralin unit results from its larger
contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall
stabilization. In addition, the investigated compound is identified as a potential inhibitor of
kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later
enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy
benzyl units revealed that interactions with nonpolar groups are the most prevalent and even
more numerous than interactions with other amino acid residues (polar..., positive and negative).
Извор:
Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023, 2023, 47-Издавач:
- COST Action CA21101 "COSY"
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200287 (Иновациони центар Технолошко-металуршког факултета у Београду доо) (RS-MESTD-inst-2020-200287)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200135 (Универзитет у Београду, Технолошко-металуршки факултет) (RS-MESTD-inst-2020-200135)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
Колекције
Институција/група
Inovacioni centarTY - CONF AU - Lazić, Anita M. AU - Đorđević, Ivana S. AU - Radovanović, Lidija D. AU - Popović, Dragan M. AU - Rogan, Jelena R. AU - Trišović, Nemanja P. AU - Janjić, Goran V. PY - 2023 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6765 AB - The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7- benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo and heterochiral dimeric motifs associated with the presence of different intermolecular interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a bigger number of the contacts in the environment of the tetralin unit results from its larger contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall stabilization. In addition, the investigated compound is identified as a potential inhibitor of kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy benzyl units revealed that interactions with nonpolar groups are the most prevalent and even more numerous than interactions with other amino acid residues (polar, positive and negative). PB - COST Action CA21101 "COSY" C3 - Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023 T1 - Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone SP - 47 UR - https://hdl.handle.net/21.15107/rcub_technorep_6765 ER -
@conference{ author = "Lazić, Anita M. and Đorđević, Ivana S. and Radovanović, Lidija D. and Popović, Dragan M. and Rogan, Jelena R. and Trišović, Nemanja P. and Janjić, Goran V.", year = "2023", abstract = "The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7- benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo and heterochiral dimeric motifs associated with the presence of different intermolecular interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a bigger number of the contacts in the environment of the tetralin unit results from its larger contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall stabilization. In addition, the investigated compound is identified as a potential inhibitor of kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy benzyl units revealed that interactions with nonpolar groups are the most prevalent and even more numerous than interactions with other amino acid residues (polar, positive and negative).", publisher = "COST Action CA21101 "COSY"", journal = "Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023", title = "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone", pages = "47", url = "https://hdl.handle.net/21.15107/rcub_technorep_6765" }
Lazić, A. M., Đorđević, I. S., Radovanović, L. D., Popović, D. M., Rogan, J. R., Trišović, N. P.,& Janjić, G. V.. (2023). Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023 COST Action CA21101 "COSY"., 47. https://hdl.handle.net/21.15107/rcub_technorep_6765
Lazić AM, Đorđević IS, Radovanović LD, Popović DM, Rogan JR, Trišović NP, Janjić GV. Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023. 2023;:47. https://hdl.handle.net/21.15107/rcub_technorep_6765 .
Lazić, Anita M., Đorđević, Ivana S., Radovanović, Lidija D., Popović, Dragan M., Rogan, Jelena R., Trišović, Nemanja P., Janjić, Goran V., "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone" in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023 (2023):47, https://hdl.handle.net/21.15107/rcub_technorep_6765 .