In silico analysis of Lacunae cornuta phytochemical against high-risk HPV targets

High-risk Human Papillomavirus (hrHPV) particularly HPV 16 and 18 is the primary etiological agent for cervical carcinogenesis, a disease disproportionately impacting women globally and a leading cause of morbidity and mortality. hrHPV encode oncoproteins that disrupt cell cycle regulation, inhibit apoptosis, and facilitate malignant transformation. Launaea cornuta (LC) is a medicinal plant known to contain flavonoids, terpenoids, and phenolic acids. Traditionally valued for its anti-inflammatory, antiviral, and anticancer properties, LC has demonstrated bioactivity in various preclinical models, indicating its potential applicability in the management of HPV-related pathologies. We used Network Pharmacology to identify molecular targets in hrHPV-induced cervical cancer. Bioinformatics analyses showed that LC phytochemicals interact with key genes-CASP3 (caspase-3), BCL2 (B-cell lymphoma 2), and HIF1A (hypoxia-inducible factor 1-alpha) -linked to apoptosis and hypoxic response. Molecular docking simulations assessed the binding affinities of LC-derived compounds to hrHPV oncoproteins (E6 and E7) and hub genes. Protein structures were taken from databases, and docking scores were used to estimate inhibitory effects. NP analysis identified CASP3, BCL2, and HIF1A as central genes implicated in the pathogenesis of hrHPV-induced cervical cancer. These genes represent critical nodes linking viral oncogenesis, apoptosis regulation, and cellular adaptation to hypoxia. Several LC phytochemicals exhibited strong binding affinities to hrHPV E6/E7 oncoproteins and the hub genes. MD analysis showed that several LC phytochemicals-such as stigmasteryl methyl ether, Tricyclo(20.8.0.0(7,16))triacontane, 1(22), 7(16)-diepoxy, and tremulone-demonstrated strong binding affinities (-5.9 to -8.4 kcal/mol) with E6, E7 oncoproteins and hub genes, indicating potential for viral inactivation or inhibition of oncogenic function. LC phytochemicals may inhibit oncogenic mechanisms driven by hrHPV through targeted interactions with both viral and host cell proteins, thereby facilitating apoptosis and reducing tumor progression. Their therapeutic potential is highlighted by the modulation of critical pathways involving CASP3, BCL2, and HIF1A. The in-silico evaluation of LC phytochemicals demonstrates promising inhibitory activity against hrHPV E6 and E7 oncoproteins and key molecular targets involved in cervical cancer. Further research is necessary to translate these findings into clinical applications.