Preface
Ginsenosides are the most important active components in the Araliaceae family， found in plants such as Panax ginseng， Panax quinquefolium and Panax notoginseng. They are triterpenoid glycosides and are classified into three types: damarane， oleanolic acid， and ocotillol. There are more than 260 types of ginsenosides (genin)， which are further classified into PPD-type and PPT-type saponins. Ginsenosides have many preventive and therapeutic effects， such as anti-cancer， promoting cognitive function， anti-oxidation， anti-inflammation， vasodilation of both blood vessels and brain， anti-allergy， anti-diabetes， and more.
Drug targets are biological macromolecules within the body that bind to drugs， thereby altering their biological functions. The potent bioactivity of ginsenosides is exerted through their interaction with biological targets， and the strength of their bioactivity is closely related to their structure and target interactions. Drug targets include receptors， enzymes， ion channels， transporters， the immune system， and genes. Additionally， some drugs function through their physical and chemical actions or by supplementing deficient substances in the body. Among existing drugs， over 50% target receptors， making receptors the most important drug targets. More than 20% of drugs target enzymes， particularly enzyme inhibitors， which hold a special place in clinical applications. Approximately 6% of drugs target ion channels， 3% target nucleic acids， and the targets of 20% of drugs remain to be further studied.
Molecular docking is a key component of molecular simulation. It is a method for drug design based on the characteristics of the receptor and the interaction between the receptor and drug molecules. This technique has become an essential tool in the field of computer-aided drug research.
Molecular docking plays a crucial role in the development of innovative drugs. It is particularly significant in studying the interaction mechanisms between active small-molecule ligands and biological macromolecular receptors; comparing the interaction modes of different small molecules with the same macromolecular protein; performing virtual simulations to discover new lead compound structures， thereby shortening the new drug development cycle; and providing various small-molecule structural conformations to assist in the three-dimensional quantitative structure-activity relationship (QSAR) of protein binding pockets. It has become a complementary method to high-throughput screening for finding lead compounds and a mature direct method in drug design.
This book conducts molecular docking of 56 representative ginsenosides (protopanaxadiol) with cardiovascular and cerebrovascular diseases， including coronary heart disease， angina pectoris， myocardial infarction， sudden death from coronary heart disease， coronary artery insufficiency， myocardial ischemia， transient cerebral ischemia， cerebral ischemia， cerebral thrombosis， cerebral infarction， stroke， atherosclerosis， arrhythmia， heart failure， and hypertension， and ranks them according to the strength of their effects. The book also illustrates the top 8 ginsenoside-protein target diagrams and provides the total binding energy of 56 ginsenosides for each protein target， offering a solid theoretical basis for researchers engaged in ginseng， the development of refined ginseng food， health products， and innovative drugs to identify effective ginsenosides.
Due to limitations in expertise， there may be inevitable inaccuracies in this book. Constructive criticism and suggestions are welcome.
Li Zhuo
2024 November， Changchun
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