Identification of Potential Antimalarial Drug Candidates Targeting Falcipain-2 Protein of Malaria Parasite-A Computational Strategy.

ABSTRACT: Falcipain-2 (FP-2) is one of the main haemoglobinase of P. falciparum which is an important molecular target for the treatment of malaria. In this study, we have screened alkaloids to identify potential inhibitors against FP-2 since alkaloids possess great potential as anti-malarial agents. A total of 340 alkaloids were considered for the study using a series of computational pipelines. Initially, pharmacokinetics and toxicity risk assessment parameters were applied to screen compounds. Subsequently, molecular docking algorithms were utilised to understand the binding efficiency of alkaloids against FP-2. Further, oral toxicity prediction was done using the pkCSM tool, and 3D pharmacophore features were analysed using the PharmaGist server. Finally, MD simulation was performed for A

SUBMITTER: Nema S 

PROVIDER: S-EPMC9775493 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature