ABSTRACT
Phytomedicinal research has evolved greatly during the recent decade due to advancements in bioinformatics and medicinal chemistry research. There are several web-based servers, plant species and plant compound databases and applications/tools which are being used for phytomedicinal/phytochemical research; hence, novices and experts alike can be confounded by the evolving landscape of computer-aided amenities for phytomedicine research. This chapter focuses on the latest methodologies that are routinely used for structure-based and ligand-based drug design, quantitative structure-activity relationships, molecular docking, biological activity predictions and cheminformatics studies. We present a methodological workflow for both novices and experts by highlighting the latest methods that are used for in silico analysis of compounds which are identified from gas chromatography-mass spectrometry/liquid chromatography-mass spectrometry studies, and we show a step-by-step process flow for identifying structure-activity relationships by providing relevant examples. This work seeks to provide an avenue for laying a firm groundwork using in silico approaches to further explore biological activity and function in vitro/in vivo in our collective attempt to identify and manipulate nature’s incomparable treasure trove of bioactive secondary metabolites for human healthcare. To this end, we draw on the literature from the recently published works from the field of phytomedicine which hinged on diverse in silico methodologies for accelerating phytochemistry research.
