Study in silico compounds in 96% ethanol extract of Chrysanthemum cinerariifolium (trev.) leaves towards alfa estrogen receptors

Mutiah, Roihatul, Indrawijaya, Yen Yen Ari and Puspita, Dwi (2020) Study in silico compounds in 96% ethanol extract of Chrysanthemum cinerariifolium (trev.) leaves towards alfa estrogen receptors. Indonesian Journal of Cancer Chemoprevention, 11 (3). pp. 144-153. ISSN 2355-8989

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Abstract

Chrysanthemum cinerariifolium (Trev.) is a plant that has potential as an anticancer. This study aimed to predict the inhibitor of estrogen alpha and toxicity of compounds in 96% ethanol extract of C. cinerariifolium leaves in silico. Prediction of the activity of metabolic profiling compounds produced by UPLC QToF MS/MS ethanol extract 96% of C. cinerariifolium leaves towards alpha estrogen receptors (ER-α) (5W9C) was carried out using Molegro Virtual Docker. The docking results showed that the compound (2-Methyl1,4-piperazinediyl) bis-[(3,4,5-trimethoxyphenyl)-methanone and Azoxystrobin have good activity compared to Tamoxifen, because these compounds have a lower Rerank Score. The activity of the test compound is also shown by the bonding of active amino acids (Arg 394, Asp351, Glu 353, and Val 533). As for the toxicity class based on Globally Harmonized System (GHS) and Lethal Dose 50 (LD50) values, the ten docking compounds had a relatively low toxicity.

Item Type:	Journal Article
Additional Information:	Thanks to Prof. Dr. apt. Siswandono, M.S., which has licensed the Molegro Virtual Docker application version 6.0.
Keywords:	C. cinerariifolium; breast cancer; alpha estrogen; cytotoxic activity; toxicity
Subjects:	11 MEDICAL AND HEALTH SCIENCES > 1112 Oncology and Carcinogenesis > 111207 Molecular Targets
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	Yen Yen Indrawijaya
Date Deposited:	27 Nov 2020 15:33

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