Phytochemical and Molecular Dynamic Analysis of Novel Biomolecule Lancifotarene Extracted From Conocarpus Lancifolius as Cytotoxic, Antiurease and Antidiabetic Agent

Abstract A systematic study is designed to evaluate medicinal effects of dichloromethane extract and a novel compound from Conocarpus lancifolius which belongs to Family Combretaceae. Pharmacological experimental and computational analysis is performed for evaluation of anticancer, antidiuretic, alpha-glycosidase and antioxidant properties. Pharmacological potential of C. lancifolius extract and novel compound was determined for cytotoxic, antidiuretic, alpha glycosidase and antioxidant by using in vitro experimental analysis. Isolated novel compound lancifotarene showed cytotoxicity towards cancer cell lines including murine lymphocytic leukemia (P-388, IC50 = 2.65 μg/ml), human colon cancer (Col-2, IC50 = 0.84 μg/ml), human breast cancer (MCF-7, IC50 = 0.72 μg/ml), while no cytotoxicity observed towards human lung cancer (Lu-1), rat normal glioma cells (ASK, IC50 = 11.6 μg/ml) and human embryonic kidney cells (Kek293, IC50 = 6.74 μg/ml). Percentage inhibition at 0.5 mM of lancifotarene towards Urease inhibition was 66.54 ± 0.26 with IC50 = 162.70 ± 0.21 μM, and 82.58 ± 0.19 with IC50 = 72.45 ± 0.20 μM towards α-glucosidase inhibition. Molecular docking and molecular dynamic simulations reveal the stability of complexes by evaluation of root mean square deviation which correlate with the experimental findings, and identified lancifotarene as potential anti-proliferative, urease and alpha-glucosidase inhibitory agent.