Brassica juncea (L.) Czern. leaves alleviate adjuvant-induced rheumatoid arthritis in rats via modulating the finest disease targets - IL2RA, IL18 and VEGFA.

Brassica juncea (BJ) is a familiar edible crop, which has been used as a dietary ingredient and to prepare anti-inflammatory/anti-arthritic formulations in Ayurveda. But, the scientific validation or confirmation of its therapeutic properties is very limited. This study was performed to determine the efficiency of BJ leaves for the treatment of Rheumatoid arthritis using in vivo and in silico systems. Standard in vitro procedures was followed to study the total phenolic, flavonoid contents and free radical scavenging ability of the extracts of BJ. The effective extract was screened and the presence of bioactive chemicals was studied using HPLC. Further, the possible therapeutic actions of the BJ active principles against the disease targets were studied using PPI networking and docking analysis. IL2RA, IL18 and VEGFA are found to be the potential RA target and the compounds detected from BJ extract have shown great binding efficiency towards the target from molecular docking study. The resulting complexes were then subject to 100 ns molecular dynamics simulation studies with the GROMACS package to analyze the stability of docked protein-ligand complexes and to assess the fluctuation and conformational changes during protein-ligand interactions. To confirm the anti-arthritic activity of BJ, the extract was tested in CFA-induced arthritic Wistar rats. The test groups administered with BJ extract showed retrieval of altered hematological parameters and substantial recovery from inflammation and degeneration of rat hind paw.Communicated by Ramaswamy H. Sarma.

Database on pharmacophore analysis of active principles, from medicinal plants.

UNLABELLED: Plants continue to be a major source of medicines, as they have been throughout human history. In the present days, drug discovery from plants involves a multidisciplinary approach combining ethnobotanical, phytochemical and biological techniques to provide us new chemical compounds (lead molecules) for the development of drugs against various pharmacological targets, including cancer, diabetes and its secondary complications. In view of this need in current drug discovery from medicinal plants, here we describe another web database containing the information of pharmacophore analysis of active principles possessing antidiabetic, antimicrobial, anticancerous and antioxidant properties from medicinal plants. The database provides the botanical, taxonomic classification, biochemical as well as pharmacological properties of medicinal plants. Data on antidiabetic, antimicrobial, anti oxidative, anti tumor and anti inflammatory compounds, and their physicochemical properties, SMILES Notation, Lipinski's properties are included in our database. One of the proposed features in the database is the predicted ADMET values and the interaction of bioactive compounds to the target protein. The database alphabetically lists the compound name and also provides tabs separating for anti microbial, antitumor, antidiabetic, and antioxidative compounds. AVAILABILITY: http://www.hccbif.info /