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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Автори:	Ali Khakpour, Negar Ahmadi Shadmehri, Amir Sedaghati, Hassan Jamshidian, Shamim Ghiabi, Payam Baziyar, Ehsan Heidari-Soureshjani, Seyedeh Atefeh Mirahmadi
Формат:	Artigo
Мова:	Inglês
Опубліковано:	Elsevier 2025-09-01
Серія:	Biochemistry and Biophysics Reports
Предмети:	Pectate lyase (Pel3) Aesculin Molecular docking MD simulation Food spoilage
Онлайн доступ:	http://www.sciencedirect.com/science/article/pii/S2405580825002584
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