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Cytochrome P450 Mechanism and Reactivity
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Cytochrome P450 Mechanism and Reactivity

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".

Deadline for manuscript submissions: 20 April 2025 | Viewed by 1170

Special Issue Editor

Dr. Samuel De Visser

E-Mail Website
Guest Editor
Manchester Institute of Biotechnology and School of Chemical Engineering and Analytical Science, The University of Manchester, 131 Princess Street, Manchester M1 7DN, UK
Interests: computational chemistry; density functional theory; QM/MM; reaction mechanisms; biomimetic models; enzyme catalysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The cytochrome P450 enzymes are important enzymes in biology with functions related to biosynthesis and biodegradation. They, for instance, are found in the liver, where they metabolize drugs and xenobiotics, while in plants and bacteria, they synthesize natural compounds for defense and signaling. There are still many questions related to the mechanism, structure, function, and reactivity of these enzymes; hence, a Special Issue covering highlights and new research and developments in the field is proposed. We invite submissions on cytochrome P450 research in its broadest form, covering its biology, structure, and reactivity, as well as applications related to biotechnology and bioengineering.

Dr. Samuel De Visser
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • enzyme function
  • enzyme catalysis
  • bioengineering
  • inorganic reaction mechanisms
  • enzyme inhibition

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Published Papers (1 paper)

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Research

23 pages, 2942 KiB  
Article
Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF
by Muizz Qureshi, Thirakorn Mokkawes, Yuanxin Cao and Sam P. de Visser
Int. J. Mol. Sci. 2024, 25(16), 8567; https://doi.org/10.3390/ijms25168567 - 6 Aug 2024
Cited by 1 | Viewed by 827
Abstract
During gliotoxin biosynthesis in fungi, the cytochrome P450 GliF enzyme catalyzes an unusual C–N ring-closure step while also an aromatic ring is hydroxylated in the same reaction cycle, which may have relevance to drug synthesis reactions in biotechnology. However, as the details of [...] Read more.
During gliotoxin biosynthesis in fungi, the cytochrome P450 GliF enzyme catalyzes an unusual C–N ring-closure step while also an aromatic ring is hydroxylated in the same reaction cycle, which may have relevance to drug synthesis reactions in biotechnology. However, as the details of the reaction mechanism are still controversial, no applications have been developed yet. To resolve the mechanism of gliotoxin biosynthesis and gain insight into the steps leading to ring-closure, we ran a combination of molecular dynamics and density functional theory calculations on the structure and reactivity of P450 GliF and tested a range of possible reaction mechanisms, pathways and models. The calculations show that, rather than hydrogen atom transfer from the substrate to Compound I, an initial proton transfer transition state is followed by a fast electron transfer en route to the radical intermediate, and hence a non-synchronous hydrogen atom abstraction takes place. The radical intermediate then reacts by OH rebound to the aromatic ring to form a biradical in the substrate that, through ring-closure between the radical centers, gives gliotoxin products. Interestingly, the structure and energetics of the reaction mechanisms appear little affected by the addition of polar groups to the model and hence we predict that the reaction can be catalyzed by other P450 isozymes that also bind the same substrate. Alternative pathways, such as a pathway starting with an electrophilic attack on the arene to form an epoxide, are high in energy and are ruled out. Full article
(This article belongs to the Special Issue Cytochrome P450 Mechanism and Reactivity)
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