Design, synthesis, biological evaluation, and molecular docking of novel flavones as H3R inhibitors.
A series of novel flavone derivatives were designed, synthesized, and evaluated for their H3R inhibitory activity. The results showed that four compounds exhibited significant anti-H3R activity. Molecular docking experiments indicated that a salt bridge, hydrogen-bonding, and hydrophobic interactions all contributed to interactions between inhibitors and H3R.
State Key Laboratory of Bioactive Substances and Functions of Natural Medicines & Ministry of Health Key Laboratory of Biosynthesis of Natural Products, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Gang
G
Wen
State Key Laboratory of Bioactive Substances and Functions of Natural Medicines & Ministry of Health Key Laboratory of Biosynthesis of Natural Products, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Qian
Q
Liu
State Key Laboratory of Bioactive Substances and Functions of Natural Medicines & Ministry of Health Key Laboratory of Biosynthesis of Natural Products, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Huabin
H
Hu
State Key Laboratory of Bioactive Substances and Functions of Natural Medicines & Ministry of Health Key Laboratory of Biosynthesis of Natural Products, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Dongmei
http://orcid.org/0000-0002-2426-0718
D
Wang
State Key Laboratory of Bioactive Substances and Functions of Natural Medicines & Ministry of Health Key Laboratory of Biosynthesis of Natural Products, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Song
S
Wu
D002460:Cell Line; D015195:Drug Design; D047309:Flavones / Q000737:chemistry* / Q000494:pharmacology*; D006633:Histamine Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D062105:Molecular Docking Simulation; D018100:Receptors, Histamine H3 / Q000737:chemistry / Q000378:metabolism*; D013329:Structure-Activity Relationship
D047309:Flavones; D006633:Histamine Antagonists; D018100:Receptors, Histamine H3
H3R inhibitor; crystal structure; flavone; homology modeling; molecular docking