ABSTRACT
Combined with the related research progress of the application of chemical space in the field of Traditional Chinese Medicine (TCM), the common database resources and calculation tools of chemical space research are summarized and analyzed. The compatibility law of chemical space in TCM prescriptions, the screening of effective ingredients of TCMs, and TCM compounds are summarized. It was found that the current studies mainly focus on the efficacy and multi-target studies of TCMs and TCM compound, among which there are more studies on osteoarthritis and rheumatoid arthritis. The existing studies have clarified the efficacy and targets of TCMs or TCM compound for diseases, but there is still a lack of a database on the main components of all TCMs and the efficacy and main targets of TCM compound. Therefore, there needs a new database for the main efficacy molecules and targets of TCMs.
ABSTRACT
Natural products (NPs) are an excellent source of biologically active molecules that provide many biologically biased features that enable innovative designing of synthetic compounds. NPs are characterized by high content of sp3-hybridized carbon atoms; oxygen; spiro, bridged, and linked systems; and stereogenic centers, with high structural diversity. To date, several approaches have been implemented for mapping and navigating into the chemical space of NPs to explore the different aspects of chemical space. The approaches providing novel opportunities to synthesize NP-inspired compound libraries involve NP-based fragments and ring distortion strategies. These methodologies allow access to areas of chemical space that are less explored, and consequently help to overcome the limitations in the use of NPs in drug discovery, such as lack of accessibility and synthetic intractability. In this review, we describe how NPs have recently been used as a platform for the development of diverse compounds with high structural and stereochemical complexity. In addition, we show developed strategies aiming to reengineer NPs toward the expansion of NP-based chemical space by fragment-based approaches and chemical degradation to yield novel compounds to enable drug discovery
Subject(s)
Biological Products/analysis , Health Strategies , Drug Discovery/instrumentation , Libraries/classificationABSTRACT
Objective To explore the antitumor mechanism of xianhe yanling recipe( XHYLR ). Methods The mechanism of action of 241 compounds contained in the Chinese medicine, XHYLR was studied by using computational pharmacological. Methods including molecular docking,biotechnology network,chemical space technology and the prediction of absorption,distribution,metabolism,excretion and toxicity( ADME/T). Results Most of the compounds in XHYLR had good drug-like properties. Distribution of 241 compounds in chemical space also revealed that these compounds showed similar anti-tumor activity. It suggested that the prescription of XHYLR was reasonable. The phenomena that one molecular interacted with multiple target proteins and several molecules interact with one target protein were observed in XHYLR. For example,the COX-2 interacted with 40 micromolecules,and catechin interacted with five targets including COX-2. Conclusion These results are helpful for understanding the complicated mechanism of anti-tumor activity of XHYLR.