Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn 2+ , Cu 2+ and Zn 2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic data.

التفاصيل البيبلوغرافية
العنوان:	Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn ²⁺ , Cu ²⁺ and Zn ²⁺ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic data.
المؤلفون:	Rosa IA; Department of Chemistry, Federal University of Lavras, Lavras, Brazil., Gonçalves MA; Department of Chemistry, Federal University of Lavras, Lavras, Brazil., Krambrock KWH; Department of Physics, Federal University of Minas Gerais, Belo Horizonte, Brazil., Dos Santos MH; Departamento de Química, Universidade Federal de Viçosa, Viçosa, Brazil., Braga LS; Department of Chemistry, Federal University of Lavras, Lavras, Brazil., da Cunha EFF; Department of Chemistry, Federal University of Lavras, Lavras, Brazil., Ramalho TC; Department of Chemistry, Federal University of Lavras, Lavras, Brazil.
المصدر:	Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 May; Vol. 41 (8), pp. 3234-3244. Date of Electronic Publication: 2022 Mar 07.
نوع المنشور:	Journal Article
اللغة:	English
بيانات الدورية:	Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE
أسماء مطبوعة:	Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983-
مواضيع طبية MeSH:	Contrast Media/chemistry , Coordination Complexes/chemistry, Humans ; Manganese/chemistry ; Magnetic Resonance Imaging ; Metals ; Zinc/chemistry
مستخلص:	Cancer is one of the leading causes of human death worldwide, being one of the most serious problems faced by mankind. For the diagnosis, Magnetic Resonance Imaging (MRI), through effective contrast agents (Cas), has greatly helped in the diagnosis at the initial stages. However, it is necessary to include new compounds more effective and selective for cancer diagnosis. The complexes with Mn ²⁺ , Cu ²⁺ and Zn ²⁺ have received great attention due to their applications as CAs for MRI. Those materials can shorten the T 2 and T 2 * transverse relaxation times. Thus, the representative structures for hyperfine coupling constants (HFCCs) were selected from docking results by frequency of occupancy calculations. From the Multivariate Analysis to obtain the PCA graphs in the choice of a representative conformations. it is possible to notice that the variable energy does not present a high correlation with the other variables, and structural factors, such as the spatial positions of the metal atoms, seem to be important in the reactivity of the complexes. Structural factors, such as the spatial positions of the metal atoms, seem to be important in the reactivity of the complexes. Theoretical findings suggest that the compounds are capable of increasing the A iso values of the water molecules, but the complex [Zn(H 2 O)(NNO)] shows a greater influence, being more sensitive to the Electron paramagnetic resonance parameters than the complexes [CuCl(H 2 O)NNO] and [MnCl 2 (H 2 O)(NNO)] with the explicit solvent and the enzyme. MRI contrast agents have generated various problems due to their high toxicity. In this perspective, this compound may be a promising alternative for transporting the CAs into diseased tissue.Communicated by Ramaswamy H. Sarma.
فهرسة مساهمة:	Keywords: Cancer; Density Functional Theory (DFT); Magnetic Resonance Imaging (MRI); contrast agents; manganese; zinc and copper complexes
المشرفين على المادة:	FO573G4BGT (2-phenylbenzothiazole) 0 (Contrast Media) 42Z2K6ZL8P (Manganese) 0 (Metals) J41CSQ7QDS (Zinc) 0 (Coordination Complexes)
تواريخ الأحداث:	Date Created: 20220307 Date Completed: 20230502 Latest Revision: 20230503
رمز التحديث:	20230503
DOI:	10.1080/07391102.2022.2046639
PMID:	35249451
قاعدة البيانات:	MEDLINE

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تدمد:	1538-0254
DOI:	10.1080/07391102.2022.2046639