Computer-Assisted Design of Hydroxamic Acid Derivatives Inhibitors of M1 Metallo Aminopeptidase of Plasmodium falciparum with Favorable Pharmacokinetic Profile
Abstract:We virtually design here new subnanomolar range antimalarial, inhibitors of plasmodium falciparum M1 Aminopeptidase (PfA-M1), by means of structure-based molecular design. We developed the complexation QSAR models from Hydroxamic Acid derivatives (AHO). A linear correlation was established between the computed Gibbs free energies of binding (GFE: ∆∆Gcom) and observed enzyme inhibition constants (Kiexp) for each training set pKiexp = −0.063×∆∆Gcom+ 8.003, R2 = 0.92. The predictive power of the QSAR model was va… Show more
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