Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product.
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| Title: | Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product. |
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| Authors: | Geysillene Castro Matos M; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com., da Silva LP; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil., Wagner Queiroz Almeida-Neto F; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil., Machado Marinho E; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil., Róseo Paula Pessoa Bezerra de Menezes R; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil., Lima Sampaio T; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil., Nunes da Rocha M; State University of Ceará, Faculty of Philosophy Dom Aureliano Matos, Limoeiro do Norte, CE, Brazil., Rodrigues Ribeiro L; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil., Paula Magalhaes E; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil., Rodrigues Teixeira AM; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com., Dos Santos HS; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com.; State University of Vale do Acaraú, Center for Exact Sciences and Technology, Sobral, CE, Brazil.; Regional University of Cariri, Department of Biological Chemistry, Crato, CE, Brazil., Marinho ES; State University of Ceará, Faculty of Philosophy Dom Aureliano Matos, Limoeiro do Norte, CE, Brazil.; Regional University of Cariri, Department of Biological Chemistry, Crato, CE, Brazil., de Lima-Neto P; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil., Costa Martins AM; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil., Monteiro NKV; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com., Machado Marinho M; Faculty of Education, Science and Letters of Iguatu, State University of Ceará, Iguatu, CE, Brazil. |
| Source: | Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Feb 23; Vol. 24 (8), pp. 5052-5069. Date of Electronic Publication: 2022 Feb 23. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 35144275 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Geysillene+Castro+Matos+M%22">Geysillene Castro Matos M</searchLink>; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com.<br /><searchLink fieldCode="AU" term="%22da+Silva+LP%22">da Silva LP</searchLink>; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Wagner+Queiroz+Almeida-Neto+F%22">Wagner Queiroz Almeida-Neto F</searchLink>; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Machado+Marinho+E%22">Machado Marinho E</searchLink>; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Róseo+Paula+Pessoa+Bezerra+de+Menezes+R%22">Róseo Paula Pessoa Bezerra de Menezes R</searchLink>; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Lima+Sampaio+T%22">Lima Sampaio T</searchLink>; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Nunes+da+Rocha+M%22">Nunes da Rocha M</searchLink>; State University of Ceará, Faculty of Philosophy Dom Aureliano Matos, Limoeiro do Norte, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Rodrigues+Ribeiro+L%22">Rodrigues Ribeiro L</searchLink>; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Paula+Magalhaes+E%22">Paula Magalhaes E</searchLink>; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Rodrigues+Teixeira+AM%22">Rodrigues Teixeira AM</searchLink>; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com.<br /><searchLink fieldCode="AU" term="%22Dos+Santos+HS%22">Dos Santos HS</searchLink>; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com.; State University of Vale do Acaraú, Center for Exact Sciences and Technology, Sobral, CE, Brazil.; Regional University of Cariri, Department of Biological Chemistry, Crato, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Marinho+ES%22">Marinho ES</searchLink>; State University of Ceará, Faculty of Philosophy Dom Aureliano Matos, Limoeiro do Norte, CE, Brazil.; Regional University of Cariri, Department of Biological Chemistry, Crato, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22de+Lima-Neto+P%22">de Lima-Neto P</searchLink>; Federal University of Ceará, Department of Analytical Chemistry and Physical Chemistry, Campus do Pici, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Costa+Martins+AM%22">Costa Martins AM</searchLink>; Federal University of Ceará, Department of Clinical and Toxicological Analysis, Fortaleza, CE, Brazil.<br /><searchLink fieldCode="AU" term="%22Monteiro+NKV%22">Monteiro NKV</searchLink>; State University of Ceará, Center for Science and Technology, Postgraduate Program in Natural Sciences, Fortaleza, CE, Brazil. helciodossantos@gmail.com.<br /><searchLink fieldCode="AU" term="%22Machado+Marinho+M%22">Machado Marinho M</searchLink>; Faculty of Education, Science and Letters of Iguatu, State University of Ceará, Iguatu, CE, Brazil. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22100888160%22">Physical chemistry chemical physics : PCCP</searchLink> [Phys Chem Chem Phys] 2022 Feb 23; Vol. 24 (8), pp. 5052-5069. <i>Date of Electronic Publication: </i>2022 Feb 23. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Royal+Society+of+Chemistry%22">Royal Society of Chemistry </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>100888160 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1463-9084 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2214639076%22">14639076 </searchLink><i>NLM ISO Abbreviation: </i>Phys Chem Chem Phys <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=35144275 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1039/d1cp04992e Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 5052 Titles: – TitleFull: Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Geysillene Castro Matos M – PersonEntity: Name: NameFull: da Silva LP – PersonEntity: Name: NameFull: Wagner Queiroz Almeida-Neto F – PersonEntity: Name: NameFull: Machado Marinho E – PersonEntity: Name: NameFull: Róseo Paula Pessoa Bezerra de Menezes R – PersonEntity: Name: NameFull: Lima Sampaio T – PersonEntity: Name: NameFull: Nunes da Rocha M – PersonEntity: Name: NameFull: Rodrigues Ribeiro L – PersonEntity: Name: NameFull: Paula Magalhaes E – PersonEntity: Name: NameFull: Rodrigues Teixeira AM – PersonEntity: Name: NameFull: Dos Santos HS – PersonEntity: Name: NameFull: Marinho ES – PersonEntity: Name: NameFull: de Lima-Neto P – PersonEntity: Name: NameFull: Costa Martins AM – PersonEntity: Name: NameFull: Monteiro NKV – PersonEntity: Name: NameFull: Machado Marinho M IsPartOfRelationships: – BibEntity: Dates: – D: 23 M: 02 Text: 2022 Feb 23 Type: published Y: 2022 Identifiers: – Type: issn-electronic Value: 1463-9084 Numbering: – Type: volume Value: 24 – Type: issue Value: 8 Titles: – TitleFull: Physical chemistry chemical physics : PCCP Type: main |
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