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The Octahydroindene Carboxyl Substructure from Dihydrobetulinic Acid is Essenti...

Rocha,Camila A.; Sanches,Paulo R. S.; Marchetto,Reinaldo; Zottis,Aderson

The dihydrobetulinic acid is a known competitive inhibitor of topoisomerase IB from Leishmania donovani, a validated target for developing new antileishmanial drugs. However, its binding mode and interaction pocket have not been established yet. We combined docking and molecular dynamics simulations to identify the most probable binding pocket. Our best model strongly suggests a cavity involving the residues ar...

Date: 2016   |   Origin: Oasisbr
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