TY - JOUR
T1 - Structure-based drug design of quercetin and its derivatives against HMGB1
AU - Simanjuntak, Kristina
AU - Simanjuntak, Jusman E.
AU - Rosmalena,
AU - Prasasty, Vivitri D.
N1 - Publisher Copyright:
© 2017 Published by Oriental Scientific Publishing Company.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Anticancer.
KW - Drug Design
KW - HMGB1
KW - Molecular docking
KW - Quercetin Derivatives
UR - http://www.scopus.com/inward/record.url?scp=85046140087&partnerID=8YFLogxK
U2 - 10.13005/bpj/1318
DO - 10.13005/bpj/1318
M3 - Article
AN - SCOPUS:85046140087
SN - 0974-6242
VL - 10
SP - 1973
EP - 1982
JO - Biomedical and Pharmacology Journal
JF - Biomedical and Pharmacology Journal
IS - 4
ER -