Validation of crystal structure of 2-acetamidophenyl acetate: an experimental and theoretical study

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dc.authoridC, PITCHUMANI VIOLET MARY/0000-0002-9226-1907
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authoridA, David Stephen/0000-0002-8590-6164
dc.authoridViolet Dhayabaran, V/0000-0001-7719-4702
dc.authoridKandasamy, Saravanan/0000-0002-1672-2249
dc.contributor.authorShankar, S. M.
dc.contributor.authorStephen, A. David
dc.contributor.authorMary, C. Pitchumani Violet
dc.contributor.authorMadhukar, Hemamalini
dc.contributor.authorDege, Necmi
dc.contributor.authorYagcl, Nermin Kahveci
dc.contributor.authorSaravanan, K.
dc.date.accessioned2025-01-21T16:55:50Z
dc.date.available2025-01-21T16:55:50Z
dc.date.issued2022
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIn this present study, we have determined the crystal structure of 2-acetamidophenyl acetate (2-AAPA) commonly used as influenza neuraminidase inhibitor, to analyze the polymorphism. Molecular docking and molecular dynamics have been performed for the 2-AAPA-neuraminidase complex as the ester-derived benzoic group shows several biological properties. The X-ray diffraction studies confirmed that the 2-AAPA crystals are stabilized by N-H center dot center dot center dot O type of intermolecular interactions. Possible conformers of 2-AAPA crystal structures were computationally predicted by ab initio methods and the stable crystal structure was identified. Hirshfeld surface analysis of both experimental and predicted crystal structure exhibits the intermolecular interactions associated with 2D fingerprint plots. The lowest docking score and intermolecular interactions of 2-AAPA molecule against influenza neuraminidase confirm the binding affinity of the 2-AAPA crystals. The quantum theory of atoms in molecules analysis of these intermolecular interactions was implemented to understand the charge density redistribution of the molecule in the active site of influenza neuraminidase to validate the strength of the interactions.
dc.identifier.doi10.1080/07391102.2021.1984310
dc.identifier.endpage13245
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue23
dc.identifier.pmid34606422
dc.identifier.startpage13233
dc.identifier.urihttps://doi.org/10.1080/07391102.2021.1984310
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25856
dc.identifier.volume40
dc.identifier.wosWOS:000703408900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Inc
dc.relation.ispartofJournal of Biomolecular Structure & Dynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241229
dc.subjectAcetamidophenyl acetate; neuraminidase complex; polymorphic search; molecular docking; molecular dynamics simulation
dc.titleValidation of crystal structure of 2-acetamidophenyl acetate: an experimental and theoretical study
dc.typeArticle

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