COMPUTATIONAL ANALYSIS OF THERAPEUTIC POTENTIAL OF HERB TARGET INTERACTONS AGAINST ARTHRITIS

Abstract

Arthritis is a joint disease which mainly affects the knee and disables the person to walk due to pain in the joints. This disease is a type of chronic disease in which inflammation of knee causes pain. There are many medicinal plants with therapeutically active compound in them, which has property of anti-inflammatory response. Few important compounds are Lupeol, Arctiin, Tanetin etc., which is anti-inflammatory in response. Docking of these compounds with a target protein TNF-α, which have an important function in inflammation suggest the result by giving the hydrogen bonding with binding affinity of 15.6 to 6.4 with number of hydrogen bond 6 to 0 in number. Docking has been done by the software ‘Autodock Vina’. The more the number of hydrogen bond the better the affinity of target protein and the ligands. The complexes with good hydrogen bonding are the complex, which simulated gives good results. Docking helps to know the interactions of the ligands and the targets so that simulation of the complex is done to know its response to be used for drug designing after its stability in simulation. The simulation is done on Supercomputer at IIT Delhi. Simulation is done by the software GROMACS.