Virtual screening of Ginsenosides for COX-2 inhibition: Insights from in silico docking studies

Abstract

and enhancement of procedures. Nonetheless, the side effects of these drugs, more so opioids and Nonsteroidal Anti-Inflammatory Drugs (NSAIDs), require constant research for safer analgesics. Herbal medicine, which dates back to historical cultures, has been considered as the reference source for modem pharmaceuticals. Of all the herbal components, ginseng has been noted for positive effects on the cardiovascular and immunological systems, pain relieving and anti-inflammatory effects. This work reports molecular docking methods that afford detailed information about the ginsenosides and Cyclooxygenase-2 (COX-2) binding, revealing aspects of drug- protein interactions. The communication processes involving amino acids which are arginine, valine, histidine, threonine and glycine were discussed and their importance highlighted especially in drug design. These ginsenosides include Rg1, Rd, and Rh2 were found to possess anti-inflammatory properties through the inhibition of COX-2, NF-κB, and cytokines. Threonine was identified as having a significant role in stabilizing certain inhibitors such as Ginsenoside Rh2 within the binding pocket of COX-2. Quantitative data supporting these observations revealed high degree of binding, with the Ginsenoside Rh2 having a binding energy value of -8.5 kcal/mol and thus it is considered as a good candidate for acting as a potent inhibitor. The findings presented in the article offer a better understanding of the potentially therapeutic value of compounds isolated from ginseng. As such, these findings are of significance for future drug development in the sphere of pain relief and anti-inflammatory therapy.