Molecular dynamics study reveals key disruptors of MEIG1-PACRG interaction.

ABSTRACT: Interactions between the meiosis-expressed gene 1 (MEIG1) and Parkin co-regulated gene (PACRG) protein are critical in the formation of mature sperm cells. Targeting either MEIG1 or PACRG protein could be a contraceptive strategy. The W50A and Y68A mutations on MEIG1 are known to interrupt the MEIG1-PACRG interactions resulting in defective sperm cells. However, the details about how the mutants disrupt the protein-protein binding are not clear. In this study, we reveal insights on MEIG1 and PACRG protein dynamics by applying Gaussian-accelerated molecular dynamics (GaMD) simulations and post-GaMD analysis. Our results show that the mutations destabilize the protein-protein interfacial interaction. The effect of the Y68A mutation is more significant than W50A as Y68 forms stronger polar in

SUBMITTER: Hasse T 

PROVIDER: S-EPMC10374433 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature