Identification of Potential Antioxidant Compounds of Artemisia annua L. Using Computational Approaches

Medicinal Plants as a Cure for Oxidative Stress

Abstract

The global antioxidants market was valued at $2,923 million in 2015 and expected to reach $4,531 million by 2022. Globally people have become more concerned to use natural products over synthetic ones. That is why this research is planned to discover potential antioxidants from Artemisia annua. Thirty-seven bio-compounds representatives of all classes namely as a-terpinene, apigenin, arteannuin B, arteether, artemether, artemetin, artemisia ketone, artemisinic acid, artemisinin, artesunate, caryophyllene, selinene, camphor, casticin, chrysosplenol D, coumarin, cynaroside, deoxy-artemisinin, epifriedelanol, friedelin, germacrene D, isorhamnetin, kaempferol, limonene, luteolin, mearnsetin, myrtenol, quercetagetin, quercetin, quinic acid, retusin, rutin, scoparone, scopoletin, scopoline, stigmasterol and trans-pinocarveol were selected. Virtual screening of these ligands was carried out against drug targets that were catalase, superoxide dismutase 2 and glutathione peroxidase 1 by CB-dock. Quercetin, luteolin, apigenin, kaempferol and mearnsetin were shown as hit compounds. Further, refining by screening filters represented quercetin as a lead compound. Nebivolol was used as the standard for comparison. Quercetin is also far more active than the standard drug which is a novel finding. All the interaction visualization analysis studies were performed by PyMol molecular visualization tool and Ligplot+. Finally, quercetin was identified as the most potent antioxidant which might be a drug candidate to treat oxidative stress and related chronic diseases in future.