Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production

The demand for ecofriendly green catalysts for biofuel synthesis is greatly increasing with the effects of fossil fuel depletion. Fungal lipases are abundantly used as biocatalysts for the synthesis of biofuel. The use of <i>Botrytis cinerea</i> lipase is an excellent approach for the co...

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Autores principales:	Tehsin Fatma, Zeeshan Zafar, Sidra Fatima, Rehan Zafar Paracha, Fazal Adnan, Zeshan, Nasar Virk, Muhammad Faraz Bhatti
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	<i>Botritis</i> <i>cinerea</i> lipase plant fatty acids biofuels molecular docking molecular dynamics simulations green catalysis Chemical technology TP1-1185 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/649738c7a1da43bb84219b7ee7b9c341
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spelling	oai:doaj.org-article:649738c7a1da43bb84219b7ee7b9c3412021-11-25T17:05:50ZComputational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production10.3390/catal111113192073-4344https://doaj.org/article/649738c7a1da43bb84219b7ee7b9c3412021-10-01T00:00:00Zhttps://www.mdpi.com/2073-4344/11/11/1319https://doaj.org/toc/2073-4344The demand for ecofriendly green catalysts for biofuel synthesis is greatly increasing with the effects of fossil fuel depletion. Fungal lipases are abundantly used as biocatalysts for the synthesis of biofuel. The use of <i>Botrytis cinerea</i> lipase is an excellent approach for the conversion of agroindustrial residues into biofuel. In this study, phylogenetic analyses were carried out and the physicochemical properties of <i>B. cinerea</i> lipase were assessed. Furthermore, the protein structure of <i>B. cinerea</i> lipase was predicted and refined. Putative energy-rich phytolipid compounds were explored as a substrate for the synthesis of biofuel, owing to <i>B</i>. <i>cinerea</i> lipase catalysis. Approximately 161 plant-based fatty acids were docked with <i>B</i>. <i>cinerea</i> lipase in order to evaluate their binding affinities and interactions. Among the docked fatty acids, the top ten triglycerides having the lowest number of binding affinities with <i>B</i>. <i>cinerea</i> lipase were selected, and their interactions were assessed. The top three triglycerides having the greatest number of hydrogen bonds and hydrophobic interactions were selected for simulations of 20 ns. The docking and simulations revealed that docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid had stable bonding with the <i>B. cinerea</i> lipase. Therefore, <i>B. cinerea</i> lipase has the potential to be used for the transesterification of fatty acids into biofuels, whereas docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid can be used as substrates of <i>B</i>. <i>cinerea</i> lipase for biofuel synthesis.Tehsin FatmaZeeshan ZafarSidra FatimaRehan Zafar ParachaFazal AdnanZeshanNasar VirkMuhammad Faraz BhattiMDPI AGarticle<i>Botritis</i> <i>cinerea</i> lipaseplant fatty acidsbiofuelsmolecular dockingmolecular dynamics simulationsgreen catalysisChemical technologyTP1-1185ChemistryQD1-999ENCatalysts, Vol 11, Iss 1319, p 1319 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	<i>Botritis</i> <i>cinerea</i> lipase plant fatty acids biofuels molecular docking molecular dynamics simulations green catalysis Chemical technology TP1-1185 Chemistry QD1-999
spellingShingle	<i>Botritis</i> <i>cinerea</i> lipase plant fatty acids biofuels molecular docking molecular dynamics simulations green catalysis Chemical technology TP1-1185 Chemistry QD1-999 Tehsin Fatma Zeeshan Zafar Sidra Fatima Rehan Zafar Paracha Fazal Adnan Zeshan Nasar Virk Muhammad Faraz Bhatti Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
description	The demand for ecofriendly green catalysts for biofuel synthesis is greatly increasing with the effects of fossil fuel depletion. Fungal lipases are abundantly used as biocatalysts for the synthesis of biofuel. The use of <i>Botrytis cinerea</i> lipase is an excellent approach for the conversion of agroindustrial residues into biofuel. In this study, phylogenetic analyses were carried out and the physicochemical properties of <i>B. cinerea</i> lipase were assessed. Furthermore, the protein structure of <i>B. cinerea</i> lipase was predicted and refined. Putative energy-rich phytolipid compounds were explored as a substrate for the synthesis of biofuel, owing to <i>B</i>. <i>cinerea</i> lipase catalysis. Approximately 161 plant-based fatty acids were docked with <i>B</i>. <i>cinerea</i> lipase in order to evaluate their binding affinities and interactions. Among the docked fatty acids, the top ten triglycerides having the lowest number of binding affinities with <i>B</i>. <i>cinerea</i> lipase were selected, and their interactions were assessed. The top three triglycerides having the greatest number of hydrogen bonds and hydrophobic interactions were selected for simulations of 20 ns. The docking and simulations revealed that docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid had stable bonding with the <i>B. cinerea</i> lipase. Therefore, <i>B. cinerea</i> lipase has the potential to be used for the transesterification of fatty acids into biofuels, whereas docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid can be used as substrates of <i>B</i>. <i>cinerea</i> lipase for biofuel synthesis.
format	article
author	Tehsin Fatma Zeeshan Zafar Sidra Fatima Rehan Zafar Paracha Fazal Adnan Zeshan Nasar Virk Muhammad Faraz Bhatti
author_facet	Tehsin Fatma Zeeshan Zafar Sidra Fatima Rehan Zafar Paracha Fazal Adnan Zeshan Nasar Virk Muhammad Faraz Bhatti
author_sort	Tehsin Fatma
title	Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
title_short	Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
title_full	Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
title_fullStr	Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
title_full_unstemmed	Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production
title_sort	computational assessment of <i>botrytis cinerea</i> lipase for biofuel production
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/649738c7a1da43bb84219b7ee7b9c341
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Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production

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