Molecular modeling of substrate selectivity of Candida antarctica lipase B and Candida rugosa lipase towards c9, t11- and t10, c12-conjugated linoleic acid |
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| Authors: | Wencheng Li Bo Yang Yonghua Wang Dongqing Wei Chris Whiteley Xiaoning Wang |
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| Institution: | 1. Azienda Ospedaliero-Universitaria di Bologna, via Albertoni 15, Bologna, Italia;2. Department of Medical and Surgical Science, Gastroenterology Unit, University of Bologna, Bologna, Italy;3. Gastroenterology Unit, Borgo Trento Hospital Verona, Verona, Italy;4. Department of Experimental, Diagnostic and Specialty Medicine, University of Bologna, Bologna, Italy;5. Section of Gastroenterology and Hepatology, Department Promozione della Salute, Materno Infantile, Medicina Interna e Specialistica di Eccellenza (PROMISE), University of Palermo, Italy;6. Department of Surgery, Oncology and Gastroenterology, University of Padua, Padua, Italy;7. Gastroenterology Unit, Department of Internal Medicine, University of Genoa, IRCCS Policlinico San Martino, Genoa, Italy;8. Department of Medical and Surgical Sciences, Division of Internal Medicine, University of Bologna, Bologna, Italy;9. Division of Internal Medicine and Gastroenterology, Complesso Integrato Columbus, Università Cattolica del Sacro Cuore, Rome, Italy;10. Gastroenterology Unit, Ospedale Belcolle, Viterbo, Italy;11. Division of Medicine, Bolognini Hospital, Seriate, Italy;12. Unit of Infectious Diseases and Hepatology, Azienda Ospedaliero-Universitaria di Parma, Italy;13. Internal Medicine and Hepatology, Department of Experimental and Clinical Medicine, University of Firenze, Florence, Italy;14. Department of Clinical Medicine and Surgery, Unit of Gastroenterology and Hepatology, University of Naples, \"Federico II,\" Naples, Italy;15. Department of Internal Medicine, Ospedale per gli Infermi di Faenza, Faenza, Italy;p. Division of Internal Medicine and Gastroenterology, Policlinico Gemelli, Università Cattolica del Sacro Cuore, Rome, Italy;q. Liver Injury and Transplant Unit, Polytechnic University of Marche, Ancona, Italy;r. Gastroenterology Unit, IRCCS Ospedale Sacro Cuore Don Calabria, Negrar, Italy;s. Gastroenterology and Digestive Endoscopy Unit, Foggia University Hospital, Foggia, Italy;t. Division of Clinical and Molecular Hepatology, University of Messina, Messina, Italy;u. Division of Gastroenterology, Bolzano Regional Hospital, Bolzano, Italy;v. Department of Medical, Surgical and Experimental Sciences. U.O.C. Clinica Medica, University of Sassari, Azienda Ospedaliero-Universitaria di Sassari, Sassari, Italy;w. Hepatology and Liver Physiopathology Laboratory and Internal Medicine, Department of Clinical and Experimental Medicine, University of Pisa, Pisa, Italy;x. Department of Clinical Medicine and Surgery, Hepato-Gastroenterology Unit, University of Naples \"Federico II,\" Naples, Italy;y. Department of Medical and Surgical Sciences, Division of Semeiotics, University of Bologna, Bologna, Italy |
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| Abstract: | Molecular modeling was used to clarify the mechanism of the selectivity of Candida antarctica lipase B and Candida rugosa lipase towards cis9, trans11 (c9, t11-) and trans10, cis12 (t10, c12-) conjugated linoleic acid. Hydrogen bonds network, substrate conformation, binding affinity and water molecules in the binding site were analyzed. Substrate conformation and binding affinity were not correlated with the experimental results of the substrate selectivity. On the contrary, better enzyme preference towards a substrate was correlated with two stronger hydrogen bonds (His-N H-Oa and His-NH-Ser-Oγ) and less water molecules between the substrate the binding pocket. Possible explanation of these was discussed. |
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| Keywords: | Conjugated linoleic acid Candida antarctica lipase B Candida rugosa lipase Substrate selectivity Molecular modeling |
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