The role and potential of in silico studies in medicinal plant research

Abstract

In silico studies, which have become increasingly widespread, are a crucial tool in overcoming the limitations of laboratory facilities, the high costs of chemicals, and the equipment and time requirements encountered in medicinal plant research. These studies generate data by analyzing the chemical structures of target molecules and enzymes, utilizing various online servers, computational, and visualization tools. The data generated can support, predict, or validate laboratory operations. Based on structure-activity relationships and prior clinical and preclinical data, in silico studies offer valuable predictions. Online resources help ascertain the physicochemical and pharmacokinetic characteristics of molecules. Interaction analyses are performed by calculating binding energies and the stabilities of molecules. Furthermore, a variety of computational techniques are employed to predict biological activities. In silico predictions are generally consistent with data obtained from previous clinical and preclinical studies, playing a crucial role in medicinal plant research. The implementation of such studies should be promoted, as they contribute to cost reduction and time efficiency. This study presents several examples to support the wider use of in silico studies in medicinal plant research.