Molecular simulations reveal how an enzyme's shape guides molecular recognition
Researchers from the Shibaura Institute of Technology used molecular dynamics simulations to understand how the enzyme PyNP changes shape to recognize and process molecules. This study provides insights into how atomic-scale motions influence the synthesis of artificial nucleosides for medical use.
Why it matters
Understanding enzyme mechanics at the atomic level is crucial for the development of more effective anticancer, antiviral, and antibacterial drugs.
edited by Sadie Harley , reviewed by Robert Egan
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Add as preferred source Visual abstract. Credit: ACS Omega (2026). DOI: 10.1021/acsomega.6c08499 Enzymes are often described as molecular machines that recognize and process specific molecules. However, they are not rigid structures. Their shapes can change, affecting how molecules enter, interact with and remain within their active sites.
Pyrimidine-nucleoside phosphorylase (PyNP) is an enzyme involved in the production of nucleic acid building blocks. It is relevant to the design of anticancer, antiviral and antibacterial drugs and can also be used to synthesize artificial nucleosides. However, the molecular basis of how its changing shape affects molecular recognition has remained unclear.
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