Molecular docking analysis of some medicinal extracts for pro-apoptotic, antiinflammatory and antioxidative...

We investigated the biological activities of 14 medicinal plants from Saudi Arabia as anti-inflammatory, antioxidant and anti-proliferative properties using hepatocellular carcinoma (HCC) cell lines. Hexane extracts exhibited the maximum inhibitory activities against albumin denaturation compared with those of other solvents. Baccharoides schimperi hexane extract showed the highest anti-inflammatory while Ocimum basilicum methanol extract showed significantly high hydroxyl radical scavenging activity (p < 0.001). B. schimperi methanol extract showed highest cytotoxicity and anti-proliferation activity (IC50; 25 µg/ml) in hepatocellular carcinoma cell line. Annexin V and caspase-9 activities were induced significantly (p < 0.001) by B. schimperi and the response increased in a dose dependent compared with untreated cells (p < 0.001). The docking scores showed a low docking energy binding of 2-Cyclohexylpiperidine of B. schimperi with COX-2, (-16.62 kcal/mol), high affinity for apoptotic and anti-inflammatory potency It can be concluded that, B. schimperi active ingredients as 2-Cyclohexylpiperidine and phytol contributed to its biological activity.