3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum.

ABSTRACT:

Background

The Plasmodium falciparum M18 Aspartyl Aminopeptidase (PfM18AAP) is only aspartyl aminopeptidase which is found in the genome of P. falciparum and is essential for its survival. The PfM18AAP enzyme performs various functions in the parasite and the erythrocytic host such as hemoglobin digestion, erythrocyte invasion, parasite growth and parasite escape from the host cell. It is a valid target to develop antimalarial drugs. In the present work, we employed 3D QSAR modeling, pharmacophore modeling, and molecular docking to identify novel potent inhibitors that bind with M18AAP of P. falciparum.

Results

The PLSR QSAR model showed highest value for correlation coefficient r(2) (88 %) and predictive correlation coefficient (pred_r2) =0.6101 for external test set among

SUBMITTER: Kumari M 

PROVIDER: S-EPMC4989538 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature