Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma

Fungal laccases are widely known for the degradation of recalcitrant xenobiotic compounds. Hence, it is of interest to study the interaction between laccase from Trichoderma laccase and Endocrine-Disrupting Chemical (EDC) named Bisphenol A. The molecular docking analysis of laccase from Trichoderma...

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Autores principales: Ramakrishnan, Sankar Ganesh, Sivaramakrishnan, Muthusaravanan, Chenthamara, Dhrisya, Kothandan, Ram, Krishnaswami, Swaminathan, Subramaniam, Sadhasivam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2020
Materias:
Research-Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7392092/
https://www.ncbi.nlm.nih.gov/pubmed/32773992
http://dx.doi.org/10.6026/97320630016323
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author Ramakrishnan, Sankar Ganesh
Sivaramakrishnan, Muthusaravanan
Chenthamara, Dhrisya
Kothandan, Ram
Krishnaswami, Swaminathan
Subramaniam, Sadhasivam
author_facet Ramakrishnan, Sankar Ganesh
Sivaramakrishnan, Muthusaravanan
Chenthamara, Dhrisya
Kothandan, Ram
Krishnaswami, Swaminathan
Subramaniam, Sadhasivam
author_sort Ramakrishnan, Sankar Ganesh
collection PubMed
description Fungal laccases are widely known for the degradation of recalcitrant xenobiotic compounds. Hence, it is of interest to study the interaction between laccase from Trichoderma laccase and Endocrine-Disrupting Chemical (EDC) named Bisphenol A. The molecular docking analysis of laccase from Trichoderma laccase with 23 xenobiotics and bisphenol A was completed. We show Bisphenol having optimal binding features (Glide score of -5.44 and the Glide energy -37.65 kcal/mol) with laccase from Trichoderma laccase.
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spelling pubmed-73920922020-08-06 Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma Ramakrishnan, Sankar Ganesh Sivaramakrishnan, Muthusaravanan Chenthamara, Dhrisya Kothandan, Ram Krishnaswami, Swaminathan Subramaniam, Sadhasivam Bioinformation Research-Article Fungal laccases are widely known for the degradation of recalcitrant xenobiotic compounds. Hence, it is of interest to study the interaction between laccase from Trichoderma laccase and Endocrine-Disrupting Chemical (EDC) named Bisphenol A. The molecular docking analysis of laccase from Trichoderma laccase with 23 xenobiotics and bisphenol A was completed. We show Bisphenol having optimal binding features (Glide score of -5.44 and the Glide energy -37.65 kcal/mol) with laccase from Trichoderma laccase. Biomedical Informatics 2020-04-30 /pmc/articles/PMC7392092/ /pubmed/32773992 http://dx.doi.org/10.6026/97320630016323 Text en © 2020 Biomedical Informatics http://creativecommons.org/licenses/by/3.0/ This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research-Article
Ramakrishnan, Sankar Ganesh
Sivaramakrishnan, Muthusaravanan
Chenthamara, Dhrisya
Kothandan, Ram
Krishnaswami, Swaminathan
Subramaniam, Sadhasivam
Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title_full Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title_fullStr Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title_full_unstemmed Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title_short Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma
title_sort modelling, docking and simulation analysis of bisphenol a interaction with laccase from trichoderma
topic Research-Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7392092/
https://www.ncbi.nlm.nih.gov/pubmed/32773992
http://dx.doi.org/10.6026/97320630016323
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