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Browsing by Author Duru, Chidi Edbert

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

    • Authors: Duru, Chidi Edbert;  Advisor: -;  Participants: Duru, Ijeoma Akunna; Enyoh, Christian Ebere (2021)

  • 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.
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  • In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets

    • Authors: Duru, Chidi Edbert;  Advisor: -;  Participants: Duru, Ijeoma Akunna; Adegboyega, Abayomi Emmanuel (2021)

  • The binding affinity of caryophyllene oxide was the highest on 3CLpro (− 6.0 kcal/mol), NSP3 (− 6.3 kcal/mol), NSP9 (− 6.3 kcal/mol), and RDRP (− 6.9 kcal/mol) targets, while α-bergamotene gave the best binding affinity on RPIA (5.7 kcal/mol) target. The binding affinity of β-bisabolene on the ACE2 target (− 8.0 kcal/mol) was almost the same as Remdesivir (− 8.1 kcal/mol). The ADMET properties of these three phytochemicals showed that they are good drug leads for these SARS-CoV-2 receptors.