Abstract
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.
Keywords: virtual screening, natural product, molecular docking, chinese natural product database, chemogenomics, binding affinity fingerprint
Current Medicinal Chemistry
Title: Virtual Screening on Natural Products for Discovering Active Compounds and Target Information
Volume: 10 Issue: 21
Author(s): Jianhua Shen, Xiaoying Xu, Feng Cheng, Hong Liu, Xiaomin Luo, Jingkang Shen, Kaixian Chen, Weimin Zhao, Xu Shen and Hualiang Jiang
Affiliation:
Keywords: virtual screening, natural product, molecular docking, chinese natural product database, chemogenomics, binding affinity fingerprint
Abstract: 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.
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Cite this article as:
Shen Jianhua, Xu Xiaoying, Cheng Feng, Liu Hong, Luo Xiaomin, Shen Jingkang, Chen Kaixian, Zhao Weimin, Shen Xu and Jiang Hualiang, Virtual Screening on Natural Products for Discovering Active Compounds and Target Information, Current Medicinal Chemistry 2003; 10 (21) . https://dx.doi.org/10.2174/0929867033456729
DOI https://dx.doi.org/10.2174/0929867033456729 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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