Screening the phytochemical components of Ruta montana L. for their inhibitory activity to reduce the progress of osteoarthritis: an in silico study

Abstract

The species Ruta montana L. is well known for its medicinal characteristics. It is employed in traditional medicine where its constituent parts include a variety of physiologically active chemicals that give it its therapeutic potential. Our in silico research on the ligand molecules of R. montana L. shows the inhibitory efficacy of these compounds on the enzymes aggrecanase-1 (ADAMTS-4) and aggrecanase-2 (ADAMTS-5) responsible for the degradation of human articular cartilage in osteoarthritis. By using molecular docking simulation, the interaction between the ligand molecules of the plant researched and these enzymes was identified. These compounds scored higher in the in silico research of the components 2-Undecanol acetate, 2-Nonanol acetate, Nonan-2-one, Psoralen, and Undecan-2-one, corresponding to a larger inhibitory activity when compared to those of the commercially available medications for osteoarthritis.