应用生物信息学与计算生物学杂志

Anticarcinogenic Effects of Selected Alkaloids Identified from Cyperus Rotundus: An In Silico Perspective

Lydia J and Sudarsanam D

Anticarcinogenic Effects of Selected Alkaloids Identified from Cyperus Rotundus: An In Silico Perspective

Cyperus rotundus Linn, commonly referred to as nut grass or purple nut sedge, is a perennial grass distributed widely in the warmer parts of the world. Various parts of the plant are being used as traditional remedies for diverse aliments. Five alkaloids identified from the ethanolic extract were modelled and docked with the emerging anticancer drug target, DNA polymerase β, which fill gaps during the repair of damaged DNA. The ADME properties of the alkaloids were also analysed and compared with that of Cytarabine. Two potential inhibitors of DNA polymerase β were identified, with ADME properties similar to that of cytarabine. It is therefore proposed that this compound, if isolated and purified, could be used for further in vivo or clinical studies. Three other alkaloids of which two were novel, presented exceptional ADME properties, but yielded lesser docking scores, suggesting that, a combination of the plants’ alkaloids would also be beneficial for anticancer therapy.