Molecular Docking: Study of Chalcone Derivatives from Boesenbergia pandurata Targeting Estrogen Receptor Alpha (ER–α) for Breast Cancer

Amelia, Marsha Anggita and Kesuma, Dini and Kirtishanti, Aguslina and Sumartha, I Gede Ari and Claudya, Maria (2024) Molecular Docking: Study of Chalcone Derivatives from Boesenbergia pandurata Targeting Estrogen Receptor Alpha (ER–α) for Breast Cancer. Jurnal Penelitian Pendidikan IPA (JPPIPA), 10 (9). ISSN 2460-2582; E-ISSN 2407-795X (Submitted)

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Abstract

The increasing number of cancer patients and the presence of multidrug resistance (MDR) mechanisms remain primary reasons for clinical treatment failure. Therefore, to obtain more effective new drugs from the existing ones, a systematic elaboration based on natural resources is necessary, along with environmental preservation efforts. This can be achieved by modifying the structure involving the synthesis of a series of derivatives of the parent compound. The temu kunci rhizome (Boesenbergia pandurata (Roxb.) Schlecht.) has many compounds such as flavonoids and flavonoid derivatives, namely chalcones, flavanones, and flavones. This study was conducted by synthesizing derivatives of Pinostrobin compounds into Chalcone compounds along with modifications of their derivatives. This study aims to predict the cytotoxic activity and toxicity of twenty Pinostrobin derivative compounds and nineteen Chalcone derivative compounds as candidate anticancer drugs. Estrogen receptor alpha (ER–) is a clinically validated drug target for cancer therapy. Biological activity can be predicted through molecular modeling or in silico tests using Molecular Graphics Laboratory (MGL) Tools (including, AutoDock Vina, AutoDock Tools 4.1, and Python 2.5.2) and PyRx Program, while toxicity can be predicted using the pkCSM program and Protox online tool. Prediction of compound activity is carried out by in silico tests, which is docking the compound to be predicted with its target receptor, Estrogen receptor alpha (ER–), PDB IDs 6CHZ and 3ERT. The docking results are in the form of binding energy indicated by the binding energy value. The smaller the binding energy value of a compound, the greater the potential activity and the stability of the ligand-receptor bond. Based on the results of in silico tests, it can be concluded that almost all Chalcone derivative compounds derived from temu kunci rhizomes are predicted to provide relatively lower toxicity and have greater cytotoxic activity compared to Pinostrobin derivative compounds and reference compound Tamoxifen (TAM). Chalcone derivative compounds, namely Bis-3-chlorobenzyloxychalcone and Bis-2-chlorobenzyloxychalcone, are predicted to have the greatest cytotoxic activity, so these compounds were selected for further synthesis and development as an effort to obtain more effective anticancer drugs.

Item Type:	Article
Uncontrolled Keywords:	Molecular Docking; Temu Kunci Rhizome; Chalcone; Cytotoxic Activity; Toxicity
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	MARSHA ANGGITA AMELIA
Date Deposited:	26 Aug 2024 04:33
Last Modified:	26 Aug 2024 04:33
URI:	http://repository.ubaya.ac.id/id/eprint/46989

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