Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening

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• 作者：Rosa Buonfiglio ; Mariarosaria Ferraro ; Federico Falchi ; Andrea Cavalli ; Matteo Masetti ; Maurizio Recanatini
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2013
• 出版时间：November 25, 2013
• 年：2013
• 卷：53
• 期：11
• 页码：2792-2797
• 全文大小：261K
• 年卷期：v.53,no.11(November 25, 2013)
• ISSN：1549-960X

文摘

Human lactate dehydrogenase-A (LDHA) is emerging as a promising anticancer target. Up to now, structure-based investigations for identifying inhibitors of this enzyme have not explicitly accounted for active site flexibility. In the present study, by combining replica exchange molecular dynamics with network and cluster analyses, we identified reliable LDHA conformations for structure-based ligand design. The selected conformations were challenged and validated by retrospective virtual screening simulations.