E.K. Hayati, A. Sabarudin, Aulanni'Am, S.A. Firdaus, M. Rafi
Cancer is caused by the growth of abnormal cells in body tissues and is the second leading cause of death in the world, especially in women. The search for anticancer drug compounds continues in order to reduce the toxic effects of chemotherapy, making alternative treatments necessary. This study aims to evaluate the anticancer activity of sixteen bioactive compounds from Acalypha indica plants through the identification of target receptors and interaction studies using molecular docking methods against ERα (Estrogen receptor alpha) receptors. The results of molecular docking showed that, after optimization, the best anticancer candidates bioactive compounds tested from A. indica were myristyl sulfate, di-n-amyl phthalate, and catechins. The myristyl sulfate compound, with a "Gbind value of -36.97 kcal/mol, forms hydrogen bond interactions with amino acids Gly216 and His219; the di-n-amyl phthalate compound, with a "Gbind value of -32.81 kcal/mol, forms hydrogen bond interactions with the amino acid Thr42; and catechin, with a "Gbind value of -25.5 kcal/mol, forms hydrogen bond interactions with amino acids Glu48, Met38, and Thr42, which are similar to those of the comparative drug doxorubicin. Therefore, the docking results for the bioactive compounds myristyl sulfate, di-n-amyl phthalate, and catechin with the ERα receptor suggest that they have the potential to serve as alternative anticancer drug candidates. © Published under licence by IOP Publishing Ltd.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jl. Veteran, Malang, 65145, Indonesia; Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Maulana Malik Ibrahim Malang, Jl. Gajayana No 50, Malang, 65145, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Jl. Tanjung IPB Dramaga Campus, Bogor, 16680, Indonesia; Tropical Biopharmaca Research Center, International Research Institute of Food Nutrition, and Health, IPB Taman Kencana Campuss, Jl Taman Kencana No.3, Bogor, 16128, Indonesia
