An in silico ADME/T and molecular docking studies of phytochemicals derived from Holigarna caustica (Dennst.) for the management of pain

In traditional medicine, Holigarna caustica, also known as "Borola" or "Katebel" in Bangladesh, is used to cure tumors, malignancies, skin disorders, obesity, inflammation, eye irritation, and arthritis. The purpose of this study was to identify the bioactive phytochemicals in this plant that are responsible for the analgesic effect using computational models such as in silico ADME/T and molecular docking studies. Glide of Schrödinger Maestro (version 10.1) was used to perform the molecular docking investigation, whereas SwissADME was employed to determine the pharmacokinetic properties of this plant. Our computational analysis suggested that a total of eighteen phytocompounds may be responsible for the plant's analgesic effects, all of which were proven to be safe during the ADME/T study and should be investigated further in experimental models.