Molecular Docking dan Studi QSAR Senyawa Antosianin dari Bunga Telang (Clitoria ternatea) sebagai Antikanker Payudara Melalui Mekanisme Apoptosis

Aulia, Wina Intan Nur (2026) Molecular Docking dan Studi QSAR Senyawa Antosianin dari Bunga Telang (Clitoria ternatea) sebagai Antikanker Payudara Melalui Mekanisme Apoptosis. Masters thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Kanker payudara merupakan salah satu penyebab utama kematian pada perempuan sehingga diperlukan pengembangan agen antikanker yang lebih efektif dan selektif. Bunga telang (Clitoria ternatea) mengandung senyawa antosianin yang berpotensi sebagai antikanker melalui mekanisme apoptosis dan penghambatan proliferasi sel. Penelitian ini bertujuan menganalisis potensi enam senyawa antosianin bunga telang, yaitu delphinidin, sianidin, pelargonidin, petunidin, peonidin, dan malvidin sebagai kandidat antikanker payudara menggunakan pendekatan in silico melalui metode molecular docking dan Quantitative Structure Activity Relationship (QSAR). Berdasarkan hasil molecular docking menunjukkan bahwa senyawa sianidin, petunidin, dan peonidin terhadap Caspase-3 dengan nilai binding affinity $-7,6\text{ kcal/mol}$, delphinidin memiliki afinitas pengikatan terbaik terhadap protein Cyclin E dengan nilai binding affinity $-7,6\text{ kcal/mol}$, serta pelargonidin terhadap protein ERH sebesar $-7,4\text{ kcal/mol}$. Interaksi ligan protein didominasi oleh hydrogen bond, interaksi hidrofobik, pi-pi stacked, dan pi-alkyl yang berperan dalam meningkatkan kestabilan kompleks. Berdasarkan hasil analisis QSAR menunjukkan bahwa protein ERH memiliki model terbaik dengan nilai $\text{R}^2$ sebesar 0,655, sedangkan descriptor LogP menunjukkan korelasi tertinggi terhadap protein Cyclin dengan nilai Pearson sebesar 0,653. Berdasarkan hasil penelitian, senyawa antosianin bunga telang berpotensi dikembangkan sebagai kandidat agen antikanker payudara melalui modulasi protein Caspase-3, Cyclin dan ERH.
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Breast cancer is one of the leading causes of death among women, highlighting the need for the development of more effective and selective anticancer agents. Clitoria ternatea (butterfly pea) flowers contain anthocyanin compounds that exhibit potential anticancer activity through the induction of apoptosis and inhibition of cell proliferation. This study aimed to evaluate the potential of six anthocyanin compounds from Clitoria ternatea ; delphinidin, cyanidin, pelargonidin, petunidin, peonidin, and malvidin as breast cancer drug candidates using an in silico approach through molecular docking and Quantitative Structure–Activity Relationship (QSAR) analysis. The molecular docking results demonstrated that cyanidin, petunidin, and peonidin exhibited the strongest binding affinity toward Caspase-3, with a binding affinity of $-7.6\text{ kcal/mol}$. Delphinidin showed the highest binding affinity toward Cyclin E, with a binding affinity of $-7.6\text{ kcal/mol}$, while pelargonidin demonstrated the best interaction with ERH, with a binding affinity of $-7.4\text{ kcal/mol}$. Ligand–protein interactions were predominantly characterized by hydrogen bonds, hydrophobic interactions, $\pi-\pi$ stacking, and $\pi-\text{alkyl}$ interactions, which contribute to the stability of the ligand–protein complexes. QSAR analysis revealed that the ERH model exhibited the best predictive performance with an $\text{R}^2$ value of 0.655, whereas the LogP descriptor showed the strongest correlation with Cyclin E, with a Pearson correlation coefficient of 0.653. These findings suggest that anthocyanin compounds from Clitoria ternatea have promising potential for further development as breast cancer therapeutic candidates through the modulation of Caspase-3, Cyclin E, and ERH proteins

Item Type:	Thesis (Masters)
Uncontrolled Keywords:	Clitoria ternatea, antosianin, kanker payudara, apoptosis, caspase3, Cyclin E, ERH, molecular docking, QSAR, Clitoria ternatea, anthocyanins, breast cancer, caspase-3, Cyclin E, ERH, molecular docking, QSAR.
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Biology > 46101-(S2) Master Thesis
Depositing User:	Wina Intan Nur Aulia
Date Deposited:	03 Aug 2026 02:42
Last Modified:	03 Aug 2026 02:42
URI:	http://repository.its.ac.id/id/eprint/141981

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