In silico binding affinity analysis of microplastic compounds on PET hydrolase enzyme target of Ideonella sakaiensis

  • Duru C
  • Duru I
  • Enyoh C
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Abstract

The world today is faced with the humongous challenge of removing the numerous plastic wastes in our environment. Efforts in the removal or remediation of these materials from the ecosystem are presently at the budding stage. Some researchers have shown that certain bacterial enzymes have the ability to hydrolyze and further degrade these plastic compounds. In this study, the ability of PET hydrolase enzyme to hydrolyze polyvinylchloride, polyurethane, polymethyl methacrylate, polyamide, polyethylene terephthalate, and polycarbonate was investigated in silico. The binding affinity values of polycarbonate (− 5.7 kcal/mol) and polyethylene terephthalate (− 5.2 kcal/mol) on the enzyme targets were the highest and showed that they are likely to be efficiently hydrolyzed by this bacteria in the environment. The binding affinity of polyvinylchloride was the lowest (− 2.2 kcal/mol) and suggested that it would show resistance to hydrolysis by the PET hydrolase enzyme. The findings from this study showed that PET hydrolase enzyme from Ideonella sakaiensis could be efficient in the hydrolysis of plastic wastes composed mainly of polycarbonate and polyethylene terephthalate.

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Duru, C. E., Duru, I. A., & Enyoh, C. E. (2021). In silico binding affinity analysis of microplastic compounds on PET hydrolase enzyme target of Ideonella sakaiensis. Bulletin of the National Research Centre, 45(1). https://doi.org/10.1186/s42269-021-00563-5

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