Unraveling the therapeutic potential of Senna singueana phytochemicals to attenuate pancreatic cancer using protein-protein interactions, molecular docking, and MD simulation.

ABSTRACT: Pancreatic cancer (PC) presents challenges due to limited treatment options and patients seek complementary therapies alongside conventional treatments to improve well-being. This study uses computational drug discovery approaches to find potential phytochemicals from S. singueana for PC treatment. Among the 38 phytochemicals screened from S. singueana, specific inhibitors against PC were selected. Protein-protein interaction (PPI) network analysis highlighted key targets with high degrees, including PTEN (8) and PTK2 (7) genes, along with their respective proteins 5BZX and 3BZ3, which were employed for molecular docking studies. 1-methylchrysene and 3-methyl-1,8,9-anthracenetriol showed strong binding affinities of - 9.2 and - 8.1 Kcal/mol, respectively. Molecular dynamics s

SUBMITTER: Balkrishna A 

PROVIDER: S-EPMC10719185 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature