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Bioinformatics in crosslinking chemistry of collagen with selective cross linkers

BACKGROUND: Identifying the molecular interactions using bioinformatics tools before venturing into wet lab studies saves the energy and time considerably. The present study summarizes, molecular interactions and binding energy calculations made for major structural protein, collagen of Type I and T...

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Autores principales: Swamy, Radhakrishnan Narayana, Gnanamani, A, Shanmugasamy, Sangeetha, Gopal, Ramesh Kumar, Mandal, Asit Baran
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3213054/
https://www.ncbi.nlm.nih.gov/pubmed/21989371
http://dx.doi.org/10.1186/1756-0500-4-399
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author Swamy, Radhakrishnan Narayana
Gnanamani, A
Shanmugasamy, Sangeetha
Gopal, Ramesh Kumar
Mandal, Asit Baran
author_facet Swamy, Radhakrishnan Narayana
Gnanamani, A
Shanmugasamy, Sangeetha
Gopal, Ramesh Kumar
Mandal, Asit Baran
author_sort Swamy, Radhakrishnan Narayana
collection PubMed
description BACKGROUND: Identifying the molecular interactions using bioinformatics tools before venturing into wet lab studies saves the energy and time considerably. The present study summarizes, molecular interactions and binding energy calculations made for major structural protein, collagen of Type I and Type III with the chosen cross-linkers, namely, coenzyme Q(10), dopaquinone, embelin, embelin complex-1 & 2, idebenone, 5-O-methyl embelin, potassium embelate and vilangin. RESULTS: Molecular descriptive analyses suggest, dopaquinone, embelin, idebenone, 5-O-methyl embelin, and potassium embelate display nil violations. And results of docking analyses revealed, best affinity for Type I (- 4.74 kcal/mol) and type III (-4.94 kcal/mol) collagen was with dopaquinone. CONCLUSIONS: Among the selected cross-linkers, dopaquinone, embelin, potassium embelate and 5-O-methyl embelin were the suitable cross-linkers for both Type I and Type III collagen and stabilizes the collagen at the expected level.
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spelling pubmed-32130542011-11-11 Bioinformatics in crosslinking chemistry of collagen with selective cross linkers Swamy, Radhakrishnan Narayana Gnanamani, A Shanmugasamy, Sangeetha Gopal, Ramesh Kumar Mandal, Asit Baran BMC Res Notes Research Article BACKGROUND: Identifying the molecular interactions using bioinformatics tools before venturing into wet lab studies saves the energy and time considerably. The present study summarizes, molecular interactions and binding energy calculations made for major structural protein, collagen of Type I and Type III with the chosen cross-linkers, namely, coenzyme Q(10), dopaquinone, embelin, embelin complex-1 & 2, idebenone, 5-O-methyl embelin, potassium embelate and vilangin. RESULTS: Molecular descriptive analyses suggest, dopaquinone, embelin, idebenone, 5-O-methyl embelin, and potassium embelate display nil violations. And results of docking analyses revealed, best affinity for Type I (- 4.74 kcal/mol) and type III (-4.94 kcal/mol) collagen was with dopaquinone. CONCLUSIONS: Among the selected cross-linkers, dopaquinone, embelin, potassium embelate and 5-O-methyl embelin were the suitable cross-linkers for both Type I and Type III collagen and stabilizes the collagen at the expected level. BioMed Central 2011-10-12 /pmc/articles/PMC3213054/ /pubmed/21989371 http://dx.doi.org/10.1186/1756-0500-4-399 Text en Copyright ©2011 Gnanamani et al; licensee BioMed Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Swamy, Radhakrishnan Narayana
Gnanamani, A
Shanmugasamy, Sangeetha
Gopal, Ramesh Kumar
Mandal, Asit Baran
Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title_full Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title_fullStr Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title_full_unstemmed Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title_short Bioinformatics in crosslinking chemistry of collagen with selective cross linkers
title_sort bioinformatics in crosslinking chemistry of collagen with selective cross linkers
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3213054/
https://www.ncbi.nlm.nih.gov/pubmed/21989371
http://dx.doi.org/10.1186/1756-0500-4-399
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