Computational Analysis of Bioactive Phytocompounds from Methanolic Extract of Pajanelia longifolia (Willd.) K. Schum against EGFR and TGF-β Cancer Targets

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Abstract
Pajanelia longifolia (Willd.) K. Schum., a medicinal plant traditionally used in India, exhibits significant therapeutic potential and has long been employed in the treatment of various ailments. In this study, a target-based in silico strategy was applied to explore the interaction of metabolites from the bark of P. longifolia with two key proteins, EGFR and TGFβRI, identified through network pharmacology. These proteins are crucial regulators in the development and progression of various cancers. Alongside computational analysis, phytochemical screening, antioxidant activity, and metabolite profiling were performed on P. longifolia bark extract with different types of solvents. The GC-MS analysis was conducted on the methanolic extract of the plant and GC-MS-identified metabolites, along with compounds previously documented in literature, were subjected to molecular docking analysis against the selected target proteins. Several metabolites demonstrated prominent MolDock scores than the standard reference inhibitors against targets. These phytocompounds, such as Lindleyin, Pheophorbide a, irinotecan, silandrin and rescinnamine emerging as the most promising docking results with respect to their positive control against targets. Rescinnamine appears to be the most suitable and potentially bioactive compound from the methanolic extract of this plant. Pharmacokinetic and physicochemical evaluation further indicated that these bioactive molecules possess favorable drug-like properties, suggesting their potential as leads for novel therapeutic agents against cancer. The findings emphasize the importance of P. longifolia as a valuable source of anticancer metabolites. Future work should include molecular dynamics simulations to confirm binding stability, followed by in vitro and in vivo validation to assess biological efficacy and safety. These steps may ultimately support the development of plant-derived therapeutic agents for the management of various cancers.
Funding Information
  • European Regional Development Fund (Project ENOCH (No. CZ.02.1.01/0.0/0.0/16_019/0000868))
  • Czech Agency Grants (Project 23-05474S , Project 23-05389S)
  • Chinese Academy of Sciences (PIFI Project 2025PVA0074)

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