Abstract
Computer-aided drug design (CADD) is an interdisciplinary subject, playing a pivotal role during new drug research and development, especially the discovery and optimization of lead compounds. Traditional Chinese Medicine (TCM) modernization is the only way of TCM development and also an effective approach to the development of new drugs and the discovery of potential drug targets (PDTs). Discovery and validation of PTDs has become the “bottle-neck” restricted new drug research and development and is urgently solved. Innovative drug research is of great significance and bright prospects. This paper mainly discusses the “druggability” and specificity of PTDs, the “druglikeness” of drug candidates, the methods and technologies of the discovery and validation of PTDs and their application. It is very important to achieve the invention and innovation strategy “from gene to drug”. In virtue of modern high-new technology, especially CADD, combined with TCM theory, research and develop TCM and initiate an innovating way fitting our country progress. This paper mainly discusses CADD and their application to drug research, especially TCM modernization.
Highlights
Traditional medicine plays an important role in health maintenance for the proples of Asia, and is becoming more frequently used in countries in the West [1]
Traditional Chinese Medicine (TCM) modernization is the only way of TCM development and an effective approach to the development of new drugs and the discovery of potential drug targets (PDTs)
DOCK and reverse molecular docking (INVDOCK) methods usually used to carry out innovative drug design and discovery of PTDs [20]. The former is based on the critical target molecules in the disease development, the latter based on the structure of known active small molecules. The former is suitable for screening lead compounds from the groups of active ingredients from TCM prescription, the latter to carry out the effective screening of the target molecules for active ingredients from TCM prescription [21]
Summary
Traditional medicine plays an important role in health maintenance for the proples of Asia, and is becoming more frequently used in countries in the West [1]. TCM-herbal mixtures developed though observation and experience accumulated over thousands of years, but with unknown mechanisms of action, while modern medicine consists of chemically purified compounds that have been discovered through scientific investigation and tested in controlled clinical trials [2]. On the basis of bioinformatics, chemical molecule database, protein structure databases, metabolic database, etc., CADD applies DOCK, molecular modeling, ligand-receptor free energy prediction, two-/three-dimensional quantitative structure-activity relationships (QSAR), pharmacophore models and other methods, to obtain structural information of drug interacted with protein, to analyse and provide PTDs in order to effectively predict and discover active (hit) com-. With finishing of human genome project, CADD has been rapidly developed, especially combinatorial chemistry technology and life science research, becoming increasingly important role in discovery and optimization of lead compounds. This paper mainly discusses CADD in drug research, the discovery and validation of drug effect targets and their application and prospects of TCM modernization
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