In silico evaluation of Benzo (f) chromen-3-one as a potential inhibitor of NF-κB: A key regulatory molecule in inflammation-mediated pathogenesis of diabetes, Alzheimer’s, and cancer
Gasi Datta Sairam Sandeep, Venkata Ramaiah Chintha, Wudayagiri Rajendra · Journal of Applied Pharmaceutical Science · 2018
This study is aimed to evaluate the impact of Benzo (f) chromen-3-one, a plant compound present in Artemisia vulgaris, which was retrieved from PubChem database, as a nNuclear factor kappa B (NF-κB) inhibitor, a key regulator found to be chronically activated in various ailments, such as cancer, diabetes, rheumatoid arthritis, Alzheimer's, and inflammation etc.Molecular properties of the compound were analyzed using Molinspiration and Swiss ADME servers.Molecular docking studies were performed followed by pathway analysis using STRING and KEGG databases.Docking results indicate greater binding affinity of the compound with NF-κB molecule.Molecular properties of the compound are in agreement with the Lipinski rule of five and also possess good pharmacological properties.Pathway analyses clarify the connecting link between various ailments in inflammation-induced disease pathogenesis.Our computational analysis rationalizes the inhibitory ability of naturally occurring plant compound to alter the NF-κB signalling pathway.Docking studies substantiates the hypothesis that Benzo (f) chromen-3-one has significant potential to inhibit the NF-κB.