In silico molecular docking study of phytochemicals obtained from Holigarna caustica (Dennst.) for cancer treatment

Abstract

Holigarna caustica, commonly known in Bangladesh as "Katebel," is used in traditional medicine to treat tumors, malignancies, skin problems, obesity, inflammation, eye irritation, and arthritis. The goal of this work was to use computational models like molecular docking to find the bioactive phytochemicals in this plant that are responsible for the anticancer potential. The molecular docking experiment was carried out using Glide of Schrödinger Maestro (version 10.1). Our computational research revealed that a total of eighteen phytocompounds may be responsible for the plant's anticancer properties, which should be further studied in experimental models.