Identification of novel inhibitors from <i>Rubus ellipticus</i> as anti-leishmanial agents targeting DDX3-DEAD box RNA helicase of <i>Leishmania donovani</i>.

ABSTRACT: Visceral leishmaniasis (VL), caused by Leishmania donovani, remains challenging to treat due to severe side effects and increasing drug resistance associated with current chemotherapies. Our study investigates the anti-leishmanial potential of Rubus ellipticus from Uttarakhand, India, with extracts prepared from leaves and stems using ethanol and hexane. Advanced GC-MS analysis identified over 100 bioactive compounds, which were screened using molecular docking to assess their binding to LdHEL-67, a DDX3-DEAD box RNA helicase of L. donovani. Our results spotlighted nine major compounds with high binding energy, which were then further analyzed for ADMET properties and toxicity predictions, demonstrating their promising pharmacokinetic profiles. Among these, clionastero

SUBMITTER: Gouri V 

PROVIDER: S-EPMC11659541 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature