Ethnic groups in India have long utilized Drynaria quercifolia to treat osteoarthritic disorders. Osteoarthritis is the most prevalent type of arthritis, affecting millions of individuals around the world. Recently, herbs play an important role in modern medicine and are a huge pool for potentially active pharmaceutical drugs all over the globe, and therefore, the hunt for a safe substitute therapy from plant resources has attracted attention. Using computational approaches, we intend to assess the pharmacodynamic and bioactivity properties of molecules from D. quercifolia. According to the docking score, 9-octadecanoic acid and ketostearic acid are the most promising compounds with all eight osteoarthritic targets. According to the Lipinski’s rule of thumb, the bioactivity prediction of above compounds from D. quercifolia showed a good drug likeliness score. The estimated docking score of target and compounds reveals the binding pose and crucial amino acid residues involved in inhibition of osteoarthritic activity. The results presented here will help the biochemists to further test these multi-targeting compounds and develop it as anti-osteoarthritic inhibitors.
Key words: Medicinal herbs; anti-osteoarthritis; inhibitor discovery; molecular drug design; protein-ligand interactions.
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