Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes

The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their st...

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Autores:: Camargo-Ayala, Lorena
Bedoya, Mauricio
Prent-Peñaloza, Luis
Polo-Cuadrado, Efraín
Osorio Lopez, Edison Humberto
Brito, Iván
Delgado, Gerzon E.
González, Wendy
Gutierrez, Margarita

Tipo de recurso:: Article of investigation

Fecha de publicación:: 2024

Institución:: Universidad de Ibagué

Repositorio:: Repositorio Universidad de Ibagué

Idioma:: eng

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network_acronym_str	UNIBAGUE2
network_name_str	Repositorio Universidad de Ibagué
repository_id_str
dc.title.eng.fl_str_mv	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
title	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
spellingShingle	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes Estructura cristalina Binding energy Crystal structure Free energy Neurodegenerative diseases Quantum chemistry
title_short	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
title_full	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
title_fullStr	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
title_full_unstemmed	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
title_sort	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
dc.creator.fl_str_mv	Camargo-Ayala, Lorena Bedoya, Mauricio Prent-Peñaloza, Luis Polo-Cuadrado, Efraín Osorio Lopez, Edison Humberto Brito, Iván Delgado, Gerzon E. González, Wendy Gutierrez, Margarita
dc.contributor.author.none.fl_str_mv	Camargo-Ayala, Lorena Bedoya, Mauricio Prent-Peñaloza, Luis Polo-Cuadrado, Efraín Osorio Lopez, Edison Humberto Brito, Iván Delgado, Gerzon E. González, Wendy Gutierrez, Margarita
dc.subject.armarc.none.fl_str_mv	Estructura cristalina
topic	Estructura cristalina Binding energy Crystal structure Free energy Neurodegenerative diseases Quantum chemistry
dc.subject.proposal.eng.fl_str_mv	Binding energy Crystal structure Free energy Neurodegenerative diseases Quantum chemistry
description	The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their structures were established using UV-Visible, NMR, HRMS and IR techniques. Furthermore, we report the crystal structures that were obtained from compounds 5a-5d by X-ray diffraction. The compounds were evaluated as potential inhibitors of the monoxidase enzymes; A (MAO-A) and B (MAO-B), and cholinesterases; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) through in silico studies using the induced fit docking (IFD) method and binding free energy (ΔGbind) calculations by the MMGBSA method. Interestingly, compounds 5b, 5c and 5d showed much better ΔGbind than the reference drug Zonisamide. Compound 5c is the best in the series, which indicates a potential selective affinity of our compounds against MAO-B, which could be a promising finding in the search for new drugs for Parkinson's disease treatment. The acetamide crystal exhibits moderate NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices.
publishDate	2024
dc.date.issued.none.fl_str_mv	2024-02-09
dc.date.accessioned.none.fl_str_mv	2025-10-17T22:49:05Z
dc.date.available.none.fl_str_mv	2025-10-17T22:49:05Z
dc.type.none.fl_str_mv	Artículo de revista
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dc.type.coarversion.none.fl_str_mv	http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.content.none.fl_str_mv	Text
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dc.type.version.none.fl_str_mv	info:eu-repo/semantics/publishedVersion
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dc.identifier.citation.none.fl_str_mv	Camargo-Ayala, L., Bedoya, M., Prent-Peñaloza, L., Polo-Cuadrado, E., Osorio, E., Brito, Iván., Delgado, G., González, W. y Gutierrez, M. (2024). Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes. RSC Advances, 14(8), 5222 - 5233. DOI: 10.1039/d3ra08649f
dc.identifier.doi.none.fl_str_mv	10.1039/d3ra08649f
dc.identifier.issn.none.fl_str_mv	20462069
dc.identifier.uri.none.fl_str_mv	https://hdl.handle.net/20.500.12313/5800
dc.identifier.url.none.fl_str_mv	https://pubs.rsc.org/en/content/articlelanding/2024/ra/d3ra08649f
identifier_str_mv	Camargo-Ayala, L., Bedoya, M., Prent-Peñaloza, L., Polo-Cuadrado, E., Osorio, E., Brito, Iván., Delgado, G., González, W. y Gutierrez, M. (2024). Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes. RSC Advances, 14(8), 5222 - 5233. DOI: 10.1039/d3ra08649f 10.1039/d3ra08649f 20462069
url	https://hdl.handle.net/20.500.12313/5800 https://pubs.rsc.org/en/content/articlelanding/2024/ra/d3ra08649f
dc.language.iso.none.fl_str_mv	eng
language	eng
dc.relation.citationendpage.none.fl_str_mv	5233
dc.relation.citationissue.none.fl_str_mv	8
dc.relation.citationstartpage.none.fl_str_mv	5222
dc.relation.citationvolume.none.fl_str_mv	14
dc.relation.ispartofjournal.none.fl_str_mv	RSC Advances
dc.relation.references.none.fl_str_mv	P. C. Poortvliet , K. O'Maley , P. A. Silburn and G. D. Mellick , Front. Neurol., 2020, 11 , 686 D. L. M. Radder , I. H. Sturkenboom , M. van Nimwegen , S. H. Keus , B. R. Bloem and N. M. de Vries , Int. J. Neurosci., 2017, 127 , 930 —943 J. P. M. Finberg and J. M. Rabey , Front. Pharmacol, 2016, 7 , 340 R. T. Bartus , R. L. Dean , B. Beer and A. S. Lippa , Science, 1982, 217 , 408 —417 W. Poewe , K. Seppi , C. M. Tanner , G. M. Halliday , P. Brundin , J. Volkmann , A. E. Schrag and A. E. Lang , Nat. Rev. Dis. Primers, 2017, 3 , 1 —21 V. A. Panova , S. I. Filimonov , Z. V. Chirkova , M. V. Kabanova , A. A. Shetnev , M. K. Korsakov , A. Petzer , J. P. Petzer and K. Y. Suponitsky , Bioorg. Chem., 2021, 108 , 104563 H. Wasan , D. Singh and R. KH , Brain Res. Bull., 2021, 168 , 165 —177 F. Stocchi , A. Antonini , D. Berg , B. Bergmans , W. Jost , R. Katzenschlager , J. Kulisevsky , P. Odin , F. Valldeoriola and K. Ray Chaudhuri , NPJ Parkinson's dis., 2022, 8 , 1 —9 D. Mishra , A. Fatima , P. Kumar , N. S. Munjal , B. K. Singh and R. Singh , ChemistrySelect, 2022, 7 , 202203060 S. Hosseini , S. A. Pourmousavi , M. Mahdavi and P. Taslimi , J. Mol. Struct., 2022, 1255 , 132229 L. Camargo-Ayala , L. Prent-Peñaloza , E. Polo-Cuadrado , I. Brito , J. Cisterna , E. Osorio , W. González and M. Gutiérrez , J. Mol. Struct., 2021, 131544 W.-H. Liu , L. Guan , D.-H. Zhao , Z.-W. He , Y.-M. Hu , Y.-X. Zhu , L.-J. Zhang , L.-H. Jin , L.-P. Guan and S.-H. Wang , SSRN Electron. J., 2022, 4149179 V. R. Pattabiraman and J. W. Bode , Nature, 2011, 480 , 471 —479 P. W. Seavill and J. D. Wilden , Green Chem., 2020, 22 , 7737 —7759 A. Williams and I. T. Ibrahim , Carbodiimide Chemistry: Recent Advances, 1981, 81 , 589 —636 J. R. Dunetz , J. Magano and G. A. Weisenburger , Org. Process Res. Dev., 2016, 20 , 140 —177 A. El-Faham and F. Albericio , Chem. Rev., 2011, 111 , 6557 —6602 A. Jordan , K. D. Whymark , J. Sydenham and H. F. Sneddon , Green Chem., 2021, 23 , 6405 —6413 L. A. Carpino and A. El-Faham , Tetrahedron, 1999, 55 , 6813 —6830 F. H. Allen , O. Kennard , D. G. Watson , L. Brammer , A. G. Orpen and R. Taylor , J. Chem. Soc., Perkin trans. 2, 1987, S1 —S19 J. Bernstein , R. E. Davis , L. Shimoni and N.-L. Chang , Angew. Chem., Int. Ed. Engl., 1995, 34 , 1555 —1573 B. Narayana , H. S. Yathirajan , R. Rathore and C. Glidewell , Acta Crystallogr., Sect. E: Crystallogr. Commun., 2016, 72 , 1270 —1275 S.-Y. Son , J. Ma , Y. Kondou , M. Yoshimura , E. Yamashita and T. Tsukihara , Proc. Natl. Acad. Sci. U. S. A., 2008, 105 , 5739 —5744 T. Rahman and M. Rahmatullah , Bioorg. Med. Chem. Lett., 2010, 20 , 537 —540 C. Binda , M. Aldeco , A. Mattevi and D. E. Edmondson , J. Med. Chem., 2011, 54 , 909 —912 F. Nachon , E. Carletti , C. Ronco , M. Trovaslet , Y. Nicolet , L. Jean and P. Y. Renard , Biochem. J., 2013, 453 , 393 —399 C. Ronco , R. Foucault , E. Gillon , P. Bohn , F. Nachon , L. Jean and P.-Y. Renard , ChemMedChem, 2011, 6 , 876 —888 M. Ahmed , J. B. T. Rocha , M. Corrêa , C. M. Mazzanti , R. F. Zanin , A. L. B. Morsch , V. M. Morsch and M. R. C. Schetinger , Chem.-Biol. Interact., 2006, 162 , 165 —171 I. Lukac , P. G. Wyatt , I. H. Gilbert and F. Zuccotto , J. Comput. Aided Mol. Des., 2021, 35 , 1025 —1036 Bruker AXS INC., APEX3, SAINT and SADABS, Bruker AXS Inc., Madison, Wisconsin, USA, 2016. G. M.Sheldrick, SADABS, Software for Empirical Absorption Corrections, Univ. Göttingen, Göttingen, Germany, 2000. O. V Dolomanov , L. J. Bourhis , R. J. Gildea , J. A. K. Howard and H. Puschmann , J. Appl. Crystallogr., 2009, 42 , 339 —341 G. M. Sheldrick Acta Crystallogr. C Struct. Chem., 2015, 71 , 3 —8 A. L. Spek J. Appl. Crystallogr., 2003, 36 , 7 —13 R. Krishnan , J. S. Binkley , R. Seeger and J. A. Pople , J. Chem. Phys., 1980, 72 , 650 —654 A. Hellweg and D. Rappoport , Phys. Chem. Chem. Phys., 2015, 17 , 1010 —1017 Y. Zhao and D. G. Truhlar , Theor. Chem. Acc., 2008, 120 , 215 —241 G. T.Frisch, H.Schlegel, G.Scuseria, M.Robb, J.Cheeseman, J.Montgomery, T.Vreven,K.Kudin, J.Burant, J.Millam, S.Iyengar, J.Tomasi, V.Barone, B.Mennucci, M.Cossi, G.Scalmani, N.Rega, G.Petersson, H.Nakatsuji, M.Hada, M.Ehara, K.Toyota, R.Fukuda, J.Hasegawa, M.Ishida, T.Nakajima, Y.Honda, O.Kitao, H.Nakai, M.Klene, X.Li, J.Knox, H.Hratchian, J.Cross, V.Bakken, C.Adamo, J.Jaramillo, R.Gomperts, R.Stratmann, O.Yazyev, A.Austin, R.Cammi, C.Pomelli, J.Ochterski, P.Ayala, K.Morokuma, G.Voth, P.Salvador, J.Dannenberg, V.Zakrzewski, S.Dapprich, A.Daniels, M.Strain, O.Farkas, D.Malick, A.Rabuck, K.Raghavachari, J.Foresman, J.Ortiz, Q.Cui, A.Baboul, S.Clifford, J.Cioslowski, B.Stefanov, G.Liu, A.Liashenko, P.Piskorz, I.Komaromi, R.Martin, D.Fox, T.Keith, A.Laham, C.Peng, A.Nanayakkara, M.Challacombe, P.Gill, B.Johnson, W.Chen, M.Wong, C.Gonzalez and J.Pople, Fox, Gaussian 09, Revision A.08, Gaussian, Inc., Wallingford, 2009. R. Bauernschmitt and R. Ahlrichs , Chem. Phys. Lett., 1996, 256 , 454 —464 M. E. Casida , C. Jamorski , K. C. Casida and D. R. Salahub , J. Chem. Phys., 1998, 108 , 4439 —4449 S. Miertuš , E. Scrocco and J. Tomasi , Chem. Phys., 1981, 55 , 117 —129 J. L. Pascual-ahuir , E. Silla and I. Tuñon , J. Comput. Chem., 1994, 15 , 1127 —1138 H. Chermette J. Comput. Chem., 1999, 20 , 129 —154 Y.-Y. Hu , S.-L. Sun , S. Muhammad , H.-L. Xu and Z.-M. Su , J. Phys. Chem. C, 2010, 114 , 19792 —19798 H.-B. Zhao , Y.-Q. Qiu , C.-G. Liu , S.-L. Sun , Y. Liu and R.-S. Wang , J. Organomet. Chem., 2010, 695 , 2251 —2257 H. M. Berman Nucleic Acids Res., 2000, 28 , 235 —242 G. Madhavi Sastry , M. Adzhigirey , T. Day , R. Annabhimoju and W. Sherman , J. Comput. Aided Mol. Des., 2013, 27 , 221 —234 N. P. P. W. E.Schrödinger, LLC, New York, NY, Impact, Schrödinger, LLC, New York, NY, Prime, Schrödinger, LLC, New York, 2020. M. H. M. Olsson , C. R. Søndergaard , M. Rostkowski and J. H. Jensen , J. Chem. Theory Comput., 2011, 7 , 525 —537 W. 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dc.rights.eng.fl_str_mv	© 2024 The Royal Society of Chemistry.
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spelling	Camargo-Ayala, Lorena41c900ab-b356-4c05-8594-1f10c2d6c414-1Bedoya, Mauricio0f2315c2-ea98-4abb-8701-a0488203a861-1Prent-Peñaloza, Luis75975bd9-cd4e-48b6-99cd-2cbb8f0b1dd9-1Polo-Cuadrado, Efraínf8016ac0-3f43-4599-89b2-3d8e129cb357-1Osorio Lopez, Edison Humbertoa28240e4-ba7f-4632-9175-08073951f7f5600Brito, Iván26ac473f-3c45-4d5a-9701-4e0cf4753fa9-1Delgado, Gerzon E.c9c0c137-e521-463a-aa0b-0f98d8785b6e-1González, Wendyfa2b8cdd-ad49-4bde-b134-d4509141f197-1Gutierrez, Margarita1e5d5269-2479-4110-89ea-da4a2fd1239f-12025-10-17T22:49:05Z2025-10-17T22:49:05Z2024-02-09The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their structures were established using UV-Visible, NMR, HRMS and IR techniques. Furthermore, we report the crystal structures that were obtained from compounds 5a-5d by X-ray diffraction. The compounds were evaluated as potential inhibitors of the monoxidase enzymes; A (MAO-A) and B (MAO-B), and cholinesterases; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) through in silico studies using the induced fit docking (IFD) method and binding free energy (ΔGbind) calculations by the MMGBSA method. Interestingly, compounds 5b, 5c and 5d showed much better ΔGbind than the reference drug Zonisamide. Compound 5c is the best in the series, which indicates a potential selective affinity of our compounds against MAO-B, which could be a promising finding in the search for new drugs for Parkinson's disease treatment. The acetamide crystal exhibits moderate NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices.application/pdfCamargo-Ayala, L., Bedoya, M., Prent-Peñaloza, L., Polo-Cuadrado, E., Osorio, E., Brito, Iván., Delgado, G., González, W. y Gutierrez, M. (2024). Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes. RSC Advances, 14(8), 5222 - 5233. DOI: 10.1039/d3ra08649f10.1039/d3ra08649f20462069https://hdl.handle.net/20.500.12313/5800https://pubs.rsc.org/en/content/articlelanding/2024/ra/d3ra08649fengRoyal Society of ChemistryReino Unido52338522214RSC AdvancesP. C. Poortvliet , K. O'Maley , P. A. Silburn and G. D. Mellick , Front. Neurol., 2020, 11 , 686D. L. M. Radder , I. H. Sturkenboom , M. van Nimwegen , S. H. Keus , B. R. Bloem and N. M. de Vries , Int. J. Neurosci., 2017, 127 , 930 —943J. P. M. Finberg and J. M. Rabey , Front. Pharmacol, 2016, 7 , 340R. T. Bartus , R. L. Dean , B. Beer and A. S. Lippa , Science, 1982, 217 , 408 —417W. Poewe , K. Seppi , C. M. Tanner , G. M. Halliday , P. Brundin , J. Volkmann , A. E. Schrag and A. E. Lang , Nat. Rev. Dis. Primers, 2017, 3 , 1 —21V. A. Panova , S. I. Filimonov , Z. V. Chirkova , M. V. Kabanova , A. A. Shetnev , M. K. Korsakov , A. Petzer , J. P. Petzer and K. Y. Suponitsky , Bioorg. Chem., 2021, 108 , 104563H. Wasan , D. Singh and R. KH , Brain Res. Bull., 2021, 168 , 165 —177F. Stocchi , A. Antonini , D. Berg , B. Bergmans , W. Jost , R. Katzenschlager , J. Kulisevsky , P. Odin , F. Valldeoriola and K. Ray Chaudhuri , NPJ Parkinson's dis., 2022, 8 , 1 —9D. Mishra , A. Fatima , P. Kumar , N. S. Munjal , B. K. Singh and R. Singh , ChemistrySelect, 2022, 7 , 202203060S. Hosseini , S. A. Pourmousavi , M. Mahdavi and P. Taslimi , J. Mol. Struct., 2022, 1255 , 132229L. Camargo-Ayala , L. Prent-Peñaloza , E. Polo-Cuadrado , I. Brito , J. Cisterna , E. Osorio , W. González and M. Gutiérrez , J. Mol. Struct., 2021, 131544W.-H. Liu , L. Guan , D.-H. Zhao , Z.-W. He , Y.-M. Hu , Y.-X. Zhu , L.-J. Zhang , L.-H. Jin , L.-P. Guan and S.-H. Wang , SSRN Electron. J., 2022, 4149179V. R. Pattabiraman and J. W. Bode , Nature, 2011, 480 , 471 —479P. W. Seavill and J. D. Wilden , Green Chem., 2020, 22 , 7737 —7759A. Williams and I. T. Ibrahim , Carbodiimide Chemistry: Recent Advances, 1981, 81 , 589 —636J. R. Dunetz , J. Magano and G. A. Weisenburger , Org. Process Res. Dev., 2016, 20 , 140 —177A. El-Faham and F. Albericio , Chem. Rev., 2011, 111 , 6557 —6602A. Jordan , K. D. Whymark , J. Sydenham and H. F. Sneddon , Green Chem., 2021, 23 , 6405 —6413L. A. Carpino and A. El-Faham , Tetrahedron, 1999, 55 , 6813 —6830F. H. Allen , O. Kennard , D. G. Watson , L. Brammer , A. G. Orpen and R. Taylor , J. Chem. Soc., Perkin trans. 2, 1987, S1 —S19J. Bernstein , R. E. Davis , L. Shimoni and N.-L. Chang , Angew. Chem., Int. Ed. Engl., 1995, 34 , 1555 —1573B. Narayana , H. S. Yathirajan , R. Rathore and C. Glidewell , Acta Crystallogr., Sect. E: Crystallogr. Commun., 2016, 72 , 1270 —1275S.-Y. Son , J. Ma , Y. Kondou , M. Yoshimura , E. Yamashita and T. Tsukihara , Proc. Natl. Acad. Sci. U. S. A., 2008, 105 , 5739 —5744T. Rahman and M. Rahmatullah , Bioorg. Med. Chem. Lett., 2010, 20 , 537 —540C. Binda , M. Aldeco , A. Mattevi and D. E. Edmondson , J. Med. Chem., 2011, 54 , 909 —912F. Nachon , E. Carletti , C. Ronco , M. Trovaslet , Y. Nicolet , L. Jean and P. Y. Renard , Biochem. J., 2013, 453 , 393 —399C. Ronco , R. Foucault , E. Gillon , P. Bohn , F. Nachon , L. Jean and P.-Y. Renard , ChemMedChem, 2011, 6 , 876 —888M. Ahmed , J. B. T. Rocha , M. Corrêa , C. M. Mazzanti , R. F. Zanin , A. L. B. Morsch , V. M. Morsch and M. R. C. Schetinger , Chem.-Biol. Interact., 2006, 162 , 165 —171I. Lukac , P. G. Wyatt , I. H. Gilbert and F. Zuccotto , J. Comput. Aided Mol. Des., 2021, 35 , 1025 —1036Bruker AXS INC., APEX3, SAINT and SADABS, Bruker AXS Inc., Madison, Wisconsin, USA, 2016.G. M.Sheldrick, SADABS, Software for Empirical Absorption Corrections, Univ. Göttingen, Göttingen, Germany, 2000.O. V Dolomanov , L. J. Bourhis , R. J. Gildea , J. A. K. Howard and H. Puschmann , J. Appl. Crystallogr., 2009, 42 , 339 —341G. M. Sheldrick Acta Crystallogr. C Struct. Chem., 2015, 71 , 3 —8A. L. Spek J. Appl. Crystallogr., 2003, 36 , 7 —13R. Krishnan , J. S. Binkley , R. Seeger and J. A. Pople , J. Chem. Phys., 1980, 72 , 650 —654A. Hellweg and D. Rappoport , Phys. Chem. Chem. Phys., 2015, 17 , 1010 —1017Y. Zhao and D. G. Truhlar , Theor. Chem. Acc., 2008, 120 , 215 —241G. 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G.Schrödinger, LLC, New York, NY, Impact, Schrödinger, LLC, New York, NY, Prime, Schrödinger, LLC, New York, 2020.© 2024 The Royal Society of Chemistry.info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial 4.0 Internacional (CC BY-NC 4.0)https://creativecommons.org/licenses/by-nc/4.0/Estructura cristalinaBinding energyCrystal structureFree energyNeurodegenerative diseasesQuantum chemistryCrystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymesArtículo de revistahttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Textinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionPublicationORIGINALArtículopdfArtículopdfapplication/pdf362415https://repositorio.unibague.edu.co/bitstreams/5d1959ae-1fc8-4ec5-ae53-18f963c04078/download4e009ce9e71cabcd368304ebf1adfdf3MD52TEXTArtículopdf.txtArtículopdf.txtExtracted texttext/plain5700https://repositorio.unibague.edu.co/bitstreams/b04c7695-2a91-41b4-8965-2520a883c2f2/downloada93c7ad5acdf0d33c686e1eae0fa0eb8MD53THUMBNAILArtículopdf.jpgArtículopdf.jpgIM Thumbnailimage/jpeg15931https://repositorio.unibague.edu.co/bitstreams/6811ad6e-0cbe-4935-bba7-6e6ca2c2c2f1/downloadc6354c13c54f5f640abb98ad62dcd08cMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/ed8e3d2d-03a1-4943-b37f-c341c1077d1f/download2fa3e590786b9c0f3ceba1b9656b7ac3MD5120.500.12313/5800oai:repositorio.unibague.edu.co:20.500.12313/58002025-10-18 03:02:38.384https://creativecommons.org/licenses/by-nc/4.0/© 2024 The Royal Society of Chemistry.https://repositorio.unibague.edu.coRepositorio Institucional Universidad de Ibaguébdigital@metabiblioteca.comQ3JlYXRpdmUgQ29tbW9ucyBBdHRyaWJ1dGlvbi1Ob25Db21tZXJjaWFsLU5vRGVyaXZhdGl2ZXMgNC4wIEludGVybmF0aW9uYWwgTGljZW5zZQ0KaHR0cHM6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8=

Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes

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