Interactions of urease with flavone: A theoretical perspective

Mohd Hafiz Yaakob, . and Lee, Sin Ang and Syazwan Hadif Shaiful Nizam, . and Shukor Sanim Mohd Fauzi, . and Norlin Shuhaime, . (2023) Interactions of urease with flavone: A theoretical perspective. Journal of Sustainability Science and Management (Malaysia), 18 (12). pp. 20-27. ISSN 2672-7226

This research investigates the molecular level interactions between jack bean urease enzyme and flavone as an inhibitor. It is important to understand how flavone interacts with the active site of urease to inhibit the enzyme’s activity. In this work, the interaction between urease enzyme and flavone inhibitor was examined using semiempirical quantum mechanical theoretical investigations. Between the two nickels (labelled Ni88 and Ni89), flavone showed a tendency to attach to Ni89, where the structure of the inhibitor was distorted to create more positive interactions with the surrounding atoms. The overall interactions, based on the Wiberg Bond Order, show that flavone is able to form stable complexes with urease. It was also found that the interaction energy of -1.52 eV and -1.87 eV for flavone as an inhibitor are weaker than urea as an adsorbate. Furthermore, the interaction is analysed not to be that of a covalent nature. Hence flavone’s potential as urease inhibitor is proven theoretically.

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Abstract

This research investigates the molecular level interactions between jack bean urease enzyme and flavone as an inhibitor. It is important to understand how flavone interacts with the active site of urease to inhibit the enzyme’s activity. In this work, the interaction between urease enzyme and flavone inhibitor was examined using semiempirical quantum mechanical theoretical investigations. Between the two nickels (labelled Ni88 and Ni89), flavone showed a tendency to attach to Ni89, where the structure of the inhibitor was distorted to create more positive interactions with the surrounding atoms. The overall interactions, based on the Wiberg Bond Order, show that flavone is able to form stable complexes with urease. It was also found that the interaction energy of -1.52 eV and -1.87 eV for flavone as an inhibitor are weaker than urea as an adsorbate. Furthermore, the interaction is analysed not to be that of a covalent nature. Hence flavone’s potential as urease inhibitor is proven theoretically.

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Item Type:	Article
AGROVOC Term:	Canavalia ensiformis
AGROVOC Term:	flavones
AGROVOC Term:	urease
AGROVOC Term:	urease inhibitors
AGROVOC Term:	enzymes
AGROVOC Term:	adsorbents
AGROVOC Term:	chemical analysis
Geographical Term:	Malaysia
Uncontrolled Keywords:	semiempirical
Depositing User:	Mr. Khoirul Asrimi Md Nor
Date Deposited:	28 Oct 2025 11:05
Last Modified:	28 Oct 2025 11:05
URI:	http://webagris.upm.edu.my/id/eprint/2169

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