دورية أكاديمية
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Structural insights and molecular dynamics into the inhibitory mechanism of a Kunitz-type trypsin inhibitor from Tamarindus indica L.

التفاصيل البيبلوغرافية
العنوان: Structural insights and molecular dynamics into the inhibitory mechanism of a Kunitz-type trypsin inhibitor from Tamarindus indica L.
المؤلفون: de Medeiros AF; Postgraduate Biochemistry Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, Brazil., de Souza BBP; Postgraduate Biological Molecular, Institute of Biological Sciences, University of Brasília, Brasília, Brazil.; Laboratory of Mass Spectometry-LEM, Embrapa Genetic Resources and Biotechnology, Brasília, Brazil., Coutinho LP; Chemistry Course, Science Center, Federal University of Ceará, Fortaleza, Brazil., Murad AM; Laboratory of Mass Spectometry-LEM, Embrapa Genetic Resources and Biotechnology, Brasília, Brazil., Dos Santos PIM; Federal Institute of Education, Science and Technology of Rio Grande do Norte, Brazil., Monteiro NKV; Analytical Chemistry and physical Chemistry Department, Science Center, Federal University of Ceará, Fortaleza, Brazil., Santos EAD; Postgraduate Biochemistry Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, Brazil.; Department of Biochemistry, Biosciences Center, Federal University of Rio Grande, Natal, Brazil.; Tropical Medicine Institute, Federal University of Rio Grande do Norte, Natal, Brazil., Maciel BLL; Postgraduate Nutrition Program, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, Brazil.; Department of Nutrition, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, Brazil., de Araújo Morais AH; Postgraduate Biochemistry Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, Brazil.; Postgraduate Nutrition Program, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, Brazil.; Department of Nutrition, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, Brazil.
المصدر: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2021 Dec; Vol. 36 (1), pp. 480-490.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print Cited Medium: Internet ISSN: 1475-6374 (Electronic) Linking ISSN: 14756366 NLM ISO Abbreviation: J Enzyme Inhib Med Chem Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Basingstoke, UK : Taylor & Francis, c2002-
مواضيع طبية MeSH: Molecular Dynamics Simulation*, Plant Extracts/*pharmacology , Tamarindus/*chemistry , Trypsin/*metabolism , Trypsin Inhibitors/*pharmacology, Dose-Response Relationship, Drug ; Molecular Structure ; Plant Extracts/chemistry ; Plant Extracts/isolation & purification ; Seeds/chemistry ; Structure-Activity Relationship ; Trypsin Inhibitors/chemistry ; Trypsin Inhibitors/isolation & purification
مستخلص: Trypsin inhibitors from tamarind seed have been studied in vitro and in preclinical studies for the treatment of obesity, its complications and associated comorbidities. It is still necessary to fully understand the structure and behaviour of these molecules. We purifed this inhibitor, sequenced de novo by MALDI-TOF/TOF, performed its homology modelling, and assessed the interaction with the trypsin enzyme through molecular dynamics (MD) simulation under physiological conditions. We identified additional 75 amino acid residues, reaching approximately 72% of total coverage. The four best conformations of the best homology modelling were submitted to the MD. The conformation n°287 was selected considering the RMSD analysis and interaction energy (-301.0128 kcal.mol -1 ). Residues Ile (54), Pro (57), Arg (59), Arg (63), and Glu (78) of pTTI presented the highest interactions with trypsin, and arginine residues were mainly involved in its binding mechanism. The results favour bioprospecting of this protein for pharmaceutical health applications.
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فهرسة مساهمة: Keywords: Tamarind; antitryptic; computational methods; homology modelling; protein-protein interaction
المشرفين على المادة: 0 (Plant Extracts)
0 (Trypsin Inhibitors)
EC 3.4.21.4 (Trypsin)
تواريخ الأحداث: Date Created: 20210125 Date Completed: 20210624 Latest Revision: 20231110
رمز التحديث: 20240628
مُعرف محوري في PubMed: PMC7875565
DOI: 10.1080/14756366.2021.1876686
PMID: 33491503
قاعدة البيانات: MEDLINE
الوصف
تدمد:1475-6374
DOI:10.1080/14756366.2021.1876686