Virtual Screening of FDA-Approved Drugs for Enhanced Binding with Mitochondrial Aldehyde Dehydrogenase

Virtual Screening of FDA-Approved Drugs for Enhanced Binding with Mitochondrial Aldehyde Dehydrogenase

Mitochondrial aldehyde dehydrogenase (ALDH2) is a potential target for the treatment of substance use disorders such as alcohol addiction. Here, we adopted computational methods of molecular dynamics (MD) simulation, docking, and molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) analysis...

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Bibliographic Details
Main Authors: Boqian Zhou, Yongguang Zhang, Wanyun Jiang, Haiyang Zhang
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Molecules
Subjects:
virtual screening
drug repurposing
molecular dynamics simulation
alcohol addiction
Online Access:https://www.mdpi.com/1420-3049/27/24/8773

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