Molecular docking-based virtual screening, molecular dynamic simulation, and 3-D QSAR modeling of some pyrazolopyrimidine analogs as potent anti-filarial agents.

ABSTRACT: Lymphatic filariasis and onchocerciasis are common filarial diseases caused by filarial worms, which co-habit symbiotically with the Wolbachia organism. One good treatment method seeks Wolbachia as a drug target. Here, a computer-aided molecular docking screening and 3-D QSAR modeling were conducted on a series of Fifty-two (52) pyrazolopyrimidine derivatives against four Wolbachia receptors, including a pharmacokinetics study and Molecular Dynamic (MD) investigation, to find a more potent anti-filarial drug. The DFT approach (B3LYP with 6-31G** option) was used for the structural optimization. Five ligand-protein interaction pairs with the highest binding affinities were identified in the order; 23_7ESX (-10.2 kcal/mol) > 14_6EEZ (- 9.0) > 29_3F4R (- 8.0) > 26_6W9O (-

SUBMITTER: Ugbe FA 

PROVIDER: S-EPMC9646684 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature