Combining molecular docking and molecular dynamics simulation to explore Quercetin's affinity and interactions with wild-type and mutated phosphatase and tensin homolog (PTEN)

This study investigates the interaction of Quercetin with wild-type and mutant PTEN, a key tumor suppressor inactivated in many cancers. Using molecular docking and MD simulations, we found Quercetin has a significantly higher binding affinity for mutant PTEN, with docking energies of –6.44 kcal/mol...

Whakaahuatanga katoa

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Ngā kaituhi matua:	Sabihullah Nazir, MD, Sayed Hussain Mosawi, Ph.D., Mohammad Faisal Malekzada, MD
Hōputu:	Artigo
Reo:	Inglês
I whakaputaina:	Elsevier 2026-01-01
Rangatū:	In Silico Research in Biomedicine
Ngā marau:	Quercetin Wild-type PTEN Mutated PTEN Molecular docking Molecular dynamics simulation
Urunga tuihono:	http://www.sciencedirect.com/science/article/pii/S3050787126000375
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!