In silico analysis of compounds characterized from Pseudarthria viscida against rheumatoid arthritis

Abstract

Pseudarthria viscida is an ethno-medicinal plant and is a component of Dasamoola in Ayurveda. The plant is used in the treatment of diseases such as fever, dysentery, cardiac ailments, rheumatoid arthritis and is also effective in the fast healing of fractured bone. Results from multiple research studies emphasize the therapeutic importance of bioactive principles of Pseudarthria viscida in the treatment of rheumatoid arthritis. However, the exact compounds and their mechanism in anti-arthritic action are still to be fully comprehended. Computer-Aided Drug Design (CADD) is a specialized discipline that uses computational methods to stimulate drug-protein interaction. In the present study, a set of putative targets associated with arthritis such as nitric oxide synthase, janus kinases, cyclooxygenase-2 and prostaglandin E2 were identified. Twenty four compounds identified from Pseudarthria viscida were utilized for subsequent molecular docking simulation studies to elucidate their molecular interactions with the identified targets. The 3D structures of the targets were retrieved from Research Collaboratory of Structural Bioinformatics Protein Data Bank (RCSB PDB) and the structures of phytochemicals were retrieved from NCBI PubChem database. These phytocompounds along with targets were submitted to the CDOCKER protocol of Discovery Studio 4.0 to perform docking simulations. The molecular interactions were screened based on CDOCKER energy, CDOCKER interaction energy, hydrogen bonding and various toxicity parameters. N-Methyltyramine and dalbergioidin had better binding potentials against rheumatoid arthritis that occur due to the over expression of nitric oxide synthase and cyclooxygenase respectively.align="justify">