Computational identification of aspartic protease inhibitors for antimalarial drug development against Plasmodium Vivax.

ABSTRACT: Malaria is a parasitic disease that has caused suffering to humans since ancient times and remains a major public health concern in tropical and subtropical regions.The development of novel antimalarials therefore becomes of utmost importance by targeting aspartic protease. The computational study utilized a molecular docking approach to identify hit compounds. In this stuyda molecular docking approach was employed to identify potential hit compounds. The molecular docking analysis yielded three hit compounds CMNPD229, ZINC000000018635, and ZINC000005425464 along with the reference drug chloroquine, with binding energy scores of -8.1 kcal/mol, -8.0 kcal/mol, -7.8 kcal/mol, and - 6.8 kcal/mol, respectively. These compounds were further to assess their potential as optimal drug candidates. S

SUBMITTER: Alruwaili M 

PROVIDER: S-EPMC12037717 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature