Binding Free Energy (BFE) Calculations and Quantitative Structure–Activity Relationship (QSAR) Analysis of <i>Schistosoma mansoni</i> Histone Deacetylase 8 (<i>sm</i>HDAC8) Inhibitors

Binding Free Energy (BFE) Calculations and Quantitative Structure–Activity Relationship (QSAR) Analysis of <i>Schistosoma mansoni</i> Histone Deacetylase 8 (<i>sm</i>HDAC8) Inhibitors

Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments. <i>In silico</i> methods have been incorporated within a variety of drug discovery programs to facilitate the identification and development of novel le...

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Bibliographic Details
Main Authors: Conrad V. Simoben, Ehab Ghazy, Patrik Zeyen, Salma Darwish, Matthias Schmidt, Christophe Romier, Dina Robaa, Wolfgang Sippl
Format: Article
Language:English
Published: MDPI AG 2021-04-01
Series:Molecules
Subjects:
binding free energy calculations
<i>Schistosoma mansoni</i>
histone deacetylase inhibitors
quantitative structure–activity relationship (QSAR)
Online Access:https://www.mdpi.com/1420-3049/26/9/2584

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