ABSTRACT
Medicinal herbs have been traditionally used in Vietnam as an integral part of primary health care and significantly contributed to the treatment of various diseases. Their use is largely empiric, and modern studies to support these effects are very limited due to lack of systematic and synchronous researches. In order to find and demonstrate the mechanism of action of medicinal plants from the Vietnamese herbal treasure trove, which are used in the treatment of viruses, bacteria-related diseases and diabetes, this chapter includes both experimental and theoretical work. In silico screening techniques have greatly helped modern medicine and pharmaceutical chemistry in predicting inefficient structures and eliminating unnecessary laboratory testing steps, thereby helping to shorten the time and reduce costs in looking for potential candidates effectively. Thanks to a combination of computer-based simulations and experimental pharmacology, many nonconforming substances are eliminated, while compounds are selected for further analysis or further research and development. In the recent past, the combination of computation and experiments in Vietnamese medicinal plants studies was always preferred, and simulation calculation tools have been used thoroughly to predict the important properties of investigated substances. Molecular docking simulation helps to find the special characters in the structures of the compounds that make the compounds bind to proteins. It is used to predict the structural parameters of the similar compounds sharing the characterized parts. In the search for potential compounds to treat or prevent viral entry, docking simulations can plot the values of various interactions between the investigated compound and the viruses such as hydrogen bonds, cation-π bonds, π-π bonds and ionic interactions; interaction distances between amino acids and active sites of compounds; and van der Waals interactions. Furthermore, the experimental evidence collected was used to retrieve a comprehensive theoretical model based on docking-based simulation and physicochemical properties of studied compounds which are considered highly versatile in biochemical research for evaluation of antimicrobial, antiviral and antidiabetic properties. The experiment theory retrieval was applied, to the extent possible, on all related protein structures.
