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...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-10-01
|
| Series: | Catalysts |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4344/11/11/1319 |
| _version_ | 1797510862948270080 |
|---|---|
| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T05:38:17Z |
| format | Article |
| id | doaj.art-649738c7a1da43bb84219b7ee7b9c341 |
| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T05:38:17Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-649738c7a1da43bb84219b7ee7b9c3412023-11-22T22:45:26ZengMDPI AGCatalysts2073-43442021-10-011111131910.3390/catal11111319Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel ProductionTehsin Fatma0Zeeshan Zafar1Sidra Fatima2Rehan Zafar Paracha3Fazal Adnan4Zeshan5Nasar Virk6Muhammad Faraz Bhatti7Atta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanAtta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanAtta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanResearch Center for Modeling and Simulation (RCMS), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanAtta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanInstitute of Environmental Sciences and Engineering (IESE), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanAtta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanAtta-ur-Rahman School of Applied Biosciences (ASAB), National University of Sciences and Technology (NUST), Islamabad 44000, PakistanThe 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.https://www.mdpi.com/2073-4344/11/11/1319<i>Botritis</i> <i>cinerea</i> lipaseplant fatty acidsbiofuelsmolecular dockingmolecular dynamics simulationsgreen catalysis |
| spellingShingle | 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 Catalysts <i>Botritis</i> <i>cinerea</i> lipase plant fatty acids biofuels molecular docking molecular dynamics simulations green catalysis |
| title | 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_short | Computational Assessment of <i>Botrytis cinerea</i> Lipase for Biofuel Production |
| title_sort | computational assessment of i botrytis cinerea i lipase for biofuel production |
| topic | <i>Botritis</i> <i>cinerea</i> lipase plant fatty acids biofuels molecular docking molecular dynamics simulations green catalysis |
| url | https://www.mdpi.com/2073-4344/11/11/1319 |
| work_keys_str_mv | AT tehsinfatma computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT zeeshanzafar computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT sidrafatima computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT rehanzafarparacha computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT fazaladnan computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT zeshan computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT nasarvirk computationalassessmentofibotrytiscinereailipaseforbiofuelproduction AT muhammadfarazbhatti computationalassessmentofibotrytiscinereailipaseforbiofuelproduction |