Bioactivity prediction and molecular docking of phytocompounds from Drynaria quercifolia against osteoarthritis receptors

Abstract

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. however, the molecular mechanism of action of these small molecules with a protein has yet to be discovered. The use of an in silico approach that includes molecular docking and pharmacokinetic (ADMET) studies that include “drug-likeness” of the compounds using Lipinski’s rule of five can help to define their binding affinity and stabilizing interactions at the molecular level, potentially improving our understanding of drug action against specific disorders. Using computational approaches, we intend to assess the pharmacodynamic and bioactivity properties of molecules from D. quercifolia . We also want to figure out which compounds in D. quercifolia bind to the osteoarthritis targets. Molinspiration tools are used to evaluate the bioactivity of the reported D. quercifolia compounds. The major goal of the study is to investigate the anti-osteoarthritic activity of the selected compounds with important targets of osteoarthritis using the molgro software. According to the Lipinski’s rule of thumb, the bioactivity predictions of compounds from D. quercifolia were computed to assess the drug likeness score.