Pharmacological Evaluation of active compounds in papaya associated with thrombocytopenia inhibition in dengue patients through in silico approaches.

ABSTRACT: This study investigates the therapeutic potential of five natural compounds from Carica papaya - olean-12-ene, quercetin, apigenin, luteolin and kaempferol - against dengue virus (DENV) using a multi-faceted in silico approach. Quantum chemical analysis using density functional theory (DFT) revealed insights into the electronic properties and stability, with olean-12-ene exhibiting the highest stability (HOMO-LUMO gap: 6.91 eV), while luteolin and apigenin showed balanced reactivity profiles suitable for biochemical interactions. ADMET profiling underlined the drug-likeness of these compounds: Quercetin showed good solubility (logS: -2.93) and hydrogen bonding potential, apigenin showed high oral bioavailability (HIA: 93.25%) and olean-12-ene exhibited remarkable permeability (Caco-2: 1.26

SUBMITTER: Rahman MA 

PROVIDER: S-EPMC12290020 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature