2ⁿᵈ Edition of the Cancer R&D World Conference 2026
Speakers - CRDWC 2026
Saad Obaid Alharbi
Saad Obaid Alharbi
- Designation: KFSC
- Country: Saudi Arabia
- Title: Computational Identification of Ganoderic Acid A as a Potential Natural Inhibitor of HPV E7 Oncoprotein Using Molecular Docking, Molecular Dynamics Simulation, and MM-GBSA Analysis
Abstract
Background: Human papillomavirus (HPV) E7 is a key oncogenic protein and an attractive therapeutic target. This study aimed to identify natural inhibitors of HPV E7 using computational approaches.
Methods: Molecular docking was used to screen natural compounds against HPV E7. The top-ranked compound, Ganoderic Acid A, was further evaluated by 200 ns molecular dynamics simulation and MM-GBSA binding free energy calculations. Structural stability and protein–ligand interactions were assessed using RMSD, RMSF, radius of gyration, SASA, hydrogen-bond analysis and interaction fingerprints.
Results: Ganoderic Acid A showed favorable docking and stable interactions throughout the simulation. MM-GBSA analysis indicated energetically favorable binding, with persistent interactions involving key residues including Leu61, Val63, Leu73, Met76 and Ile83.
Conclusion: Ganoderic Acid A represents a promising computational lead against HPV E7 and warrants future experimental validation.
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