In silico study of anticancer activity of acalypha indica bioactive compounds against the ERα receptor

Hayati, Elok Kamilah, Sabarudin, Akhmad, Rafi, Mohamad, Aulanni'am, Aulanni'am and Firdaus, Anas (2025) In silico study of anticancer activity of acalypha indica bioactive compounds against the ERα receptor. Presented at 14th International Conference of Green Technology (ICGT 2024), 01/10/2024 - 02/10/2024, Malang, Indonesia.

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Abstract

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 ΔGbind value of −36.97 kcal/mol, forms hydrogen bond interactions with amino acids Gly216 and His219; the di-n-amyl phthalate compound, with a ΔGbind value of −32.81 kcal/mol, forms hydrogen bond interactions with the amino acid Thr42; and catechin, with a ΔGbind 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.

Item Type:	Conference (Paper)
Keywords:	Acalypa indica; estrogen receptor alpha; molecular docking
Subjects:	03 CHEMICAL SCIENCES > 0301 Analytical Chemistry > 030101 Analytical Spectrometry 03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry
Divisions:	Faculty of Mathematics and Sciences > Department of Chemistry
Depositing User:	Elok Kamilah Hayati
Date Deposited:	11 Feb 2025 09:32

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