Virtual screening on natural products for discovering active compounds and target information.
Natural products, containing inherently large-scale structural diversity than synthetic compounds, have been the major resources of bioactive agents and will continually play as protagonists for discovering new drugs. However, how to access this diverse chemical space efficiently and effectively is an exciting challenge for medicinal chemists and pharmacologists. While virtual screening, which has shown a great promise in drug discovery, will play an important role in digging out lead (active) compounds from natural products. This review focuses on the strategy of virtual screening based on molecular docking and, with successful examples from our laboratory, illustrates the efficiency of virtual screening in discovering active compounds from natural products. On the other hand, the sequencing of the human genome and numerous pathogen genomes has resulted in an unprecedented opportunity for discovering potential new drug targets. Chemogenomics has appeared as a new technology to initiate target discovery by using active compounds as probes to characterize proteome functions. Natural products are the ideal probes for such research. Binding affinity fingerprint is a powerful chemogenomic descriptor to characterize both small molecules and pharmacologically relevant proteins. Therefore, this review also discusses binding affinity fingerprint strategy for identifying target information from the genomic data by using natural products as the probes.
Shen
Jianhua
J
Center for Drug Discovery and Design, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai 201203, China. jiang@iris3.simm.ac.cn
Xu
Xiaoying
X
Cheng
Feng
F
Liu
Hong
H
Luo
Xiaomin
X
Shen
Jingkang
J
Chen
Kaixian
K
Zhao
Weimin
W
Shen
Xu
X
Jiang
Hualiang
H
D001688:Biological Products / Q000737:chemistry* / Q000302:isolation & purification; D008516:Medicine, Chinese Traditional; D008958:Models, Molecular; D015394:Molecular Structure; D026902:Potassium Channel Blockers / Q000737:chemistry / Q000302:isolation & purification; D018160:Receptors, Cytoplasmic and Nuclear / Q000819:agonists; D014157:Transcription Factors / Q000819:agonists
D001688:Biological Products; D026902:Potassium Channel Blockers; D018160:Receptors, Cytoplasmic and Nuclear; D014157:Transcription Factors