Structure-Based Drug Design of Quercetin and its Derivatives Against HMGB1

Kristina Simanjuntak¹, Jusman E. Simanjuntak², Rosmalena³ and Vivitri D. Prasasty⁴

¹Faculty of Medicine, Pembangunan Nasional “Veteran” University of Indonesia Jalan RS Fatmawati, 12450, Jakarta Selatan, Indonesia.

²Faculty of Health Science, Pembangunan Nasional “Veteran” University of Indonesia Jalan RS Fatmawati, 12450, Jakarta Selatan, Indonesia.

³Department of Medical Chemistry, Faculty of Medicine, University of Indonesia, Jalan Salemba Raya 6, Jakarta 10430, Indonesia.

⁴Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia Jalan Jenderal Sudirman 51, Jakarta 12930, Indonesia.

Corresponding Author E-mail: vivitri.dewi@atmajaya.ac.id

Abstract: 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.

Keywords: HMGB1; Quercetin Derivatives; Drug Design; Molecular Docking; Anticancer

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