Exploring the Potential of Molecular Docking andIn SilicoStudies in Secondary Metabolite and Bioactive Compound Discovery for Plant Research
Amine Elbouzidi, Mohamed Taibi, Mohamed Addi · 2024
In recent years, there has been a significant upsurge in the utilization of molecular docking and related computational techniques in the field of botanical research, especially in the quest to unveil secondary metabolites and bioactive compounds. This chapter provides a comprehensive and in-depth examination of the profound potential inherent in these computational methods for the identification and optimization of naturally occurring substances across a spectrum of applications. These applications extend to diverse domains including the discovery of new pharmaceutical agents, advancements in agriculture, and innovations in biotechnology. Molecular docking and in silico studies have revolutionized botanical research by enabling researchers to predict and assess molecular-level interactions, thereby offering invaluable insights into the potential bioactivity, binding affinities, and mechanisms of action of various compounds without the need for extensive laboratory experimentation. This chapter serves as a critical resource for understanding how computational methodologies are reshaping the landscape of plant research and its far-reaching implications in harnessing the power of nature's chemical diversity.