Issue 46, 2022

3,4,3′-Tri-O-methylellagic acid as an anticancer agent: in vitro and in silico studies

Abstract

We report a natural product compound isolated from Syzygium polycephalum known as 3,4,3′-tri-O-methylellagic acid (T-EA) as a candidate drug for cancer treatment. The characterization of the isolated T-EA compound was carried out using various spectroscopic methods. The in vitro evaluation showcased the inhibition activity of T-EA towards the T47D and HeLa cell lines with EC50 values of 55.35 ± 6.28 μg mL−1 and 12.57 ± 2.22 μg mL−1, respectively. Meanwhile, the in silico evaluation aimed to understand the interaction of T-EA with enzymes responsible for cancer regulation at the molecular level by targeting the hindrance of cyclin-dependent kinase 9 (CDK9) and sirtuin 1 (SIRT1) enzymes. T-EA showed a binding free energy towards the SIRT1 protein of ΔGbind (MM-GBSA): −30.98 ± 0.25 kcal mol−1 and ΔGbind (MM-PBSA): −24.07 ± 0.30 kcal mol−1, while that of CDK9 was ΔGbind (MM-GBSA): −29.50 ± 0.22 kcal mol−1 and ΔGbind (MM-PBSA): −25.87 ± 0.40 kcal mol−1. The obtained results from this research could be considered as important information on 3,4,3′-tri-O-methylellagic acid as a drug to treat cervical and breast cancers.

Graphical abstract: 3,4,3′-Tri-O-methylellagic acid as an anticancer agent: in vitro and in silico studies

Supplementary files

Article information

Article type
Paper
Submitted
21 avq 2022
Accepted
23 sen 2022
First published
19 okt 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 29884-29891

3,4,3′-Tri-O-methylellagic acid as an anticancer agent: in vitro and in silico studies

A. P. Wardana, M. I. Abdjan, N. S. Aminah, M. Z. Fahmi, I. Siswanto, A. N. Kristanti, M. A. Saputra and Y. Takaya, RSC Adv., 2022, 12, 29884 DOI: 10.1039/D2RA05246F

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