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Updated: Jan 23, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Structure-based analysis of curcumin and conventionaldrugs targeting tumor-inducing protein PHF20
Vibha Agrawal1, Aradhya Mishra1, Shivani Tiwari1
1Department of Biotechnology, Sri Agrasen Kanya P.G. College, Bulanala, Varanasi - 221003, India.
Abstract:
Recently, the PHF20 has been reported as tumor inducer protein by suppressing the activity of tumor suppressor protein p53. Conventional drugs (albendazole, doxazosin, and propranolol) are used for treatment of cancer causing side effect. The secondary metabolite curcumin is employed in various diseases treatment including cancer. The present study is to explore curcumin in comparison to selected conventional drugs by using molecular docking. The online database "Molinspiration online server" detected the physicochemical pharmacokinetics and drug likeness score of curcumin and conventional drugs. Results from Molinspiration online server showed that curcumin did not violate the "Lipinski five rule" for drug. The lead compound for molecular docking exhibited the potential interaction to the active site of PHF20. The resulted binding energy of albendazole and doxazosin were -21.97 and -26.64 respectively. The binding energy (-18.12 kcal/mol) of curcumin was higher than propranolol (17.62 kcal/mol). Thus, curumin has greater potential to interact for further consideration as an anti-cancerous regimen.
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