QSAR modeling, docking and ADMET studies for exploration of potential anti-malarial compounds against Plasmodium falciparum.

ABSTRACT: Development of resistance in the Plasmodium falciparum to Artemisinin, the most effective anti-malarial compound, threatens malaria elimination tactics. To gain more efficacious Artemisinin derivatives, QSAR modeling and docking was performed. In the present study, 2D-QSAR model and molecular docking were used to evaluate the Artemisinin compounds and to reveal their binding modes and structural basis of inhibitory activity. Moreover, ADMET-related descriptors have been calculated to predict the pharmacokinetic properties of the effective compounds. The correlation expressed as coefficient of determination (r²) and prediction accuracy expressed in the form of cross-validated r² (q²) of QSAR model are found 0.9687 and 0.9586, respectively. Total 239 descript

SUBMITTER: Qidwai T 

PROVIDER: S-EPMC5517390 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature