Computational screening of walnut (Juglans regia) husk metabolites reveals Aesculin as a potential inhibitor of pectate lyase Pel3: Insights from molecular dynamics and τRAMD

Pectate lyase (Pel3), an enzyme derived from Clostridium bacteria, plays a significant role in the degradation of pectin and contributes to the spoilage of agricultural products. Pel3 can bind to pectin and break it down, a process that accelerates food decay. Aesculin, a natural compound extracted...

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Bibliographic Details

Published in:	Biochemistry and Biophysics Reports
Main Authors:	Ali Khakpour, Negar Ahmadi Shadmehri, Amir Sedaghati, Hassan Jamshidian, Shamim Ghiabi, Payam Baziyar, Ehsan Heidari-Soureshjani, Seyedeh Atefeh Mirahmadi
Format:	Article
Language:	English
Published:	Elsevier 2025-09-01
Subjects:	Pectate lyase (Pel3) Aesculin Molecular docking MD simulation Food spoilage
Online Access:	http://www.sciencedirect.com/science/article/pii/S2405580825002584