Structure-based drug design of quercetin and its derivatives against HMGB1

Kristina Simanjuntak, Jusman E. Simanjuntak, Rosmalena, Vivitri D. Prasasty

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


High mobility group box 1 (HMGB1) is known as non-histone nuclear protein which has many biological functions, and it plays a significant role in many diseases inhibition, such as inflammatory and cancer diseases. HMGB1 in cancer cells could induce cell proliferation, cell differentiation, carcinogenesis, and tumorigenesis. In addition, HMGB1 function and location highly depends on the redox states. Our work focuses on molecular interaction studies of quercetin and its derivatives with HGMB1 protein target. Early reports showed that quercetin could inhibit tumors and cancers in different experimental examinations. However, clinical studies of quercetin showed low performance in its bioavailability. Therefore, structural modification of quercetin is needed to enhance its pharmacological properties. Here, we found 9 molecules of quercetin derivatives (QD) which have favorable interaction with HGMB1 and improved pharmacological properties. These findings indicate that QD might be the potential candidates against HMGB1 as therapeutic target for anticancer.

Original languageEnglish
Pages (from-to)1973-1982
Number of pages10
JournalBiomedical and Pharmacology Journal
Issue number4
Publication statusPublished - 2017


  • Anticancer.
  • Drug Design
  • HMGB1
  • Molecular docking
  • Quercetin Derivatives


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