TY - JOUR
T1 - 3,4,3′-Tri-O-methylellagic acid as an anticancer agent
T2 - in vitro and in silico studies
AU - Wardana, Andika Pramudya
AU - Abdjan, Muhammad Ikhlas
AU - Aminah, Nanik Siti
AU - Fahmi, Mochamad Zakki
AU - Siswanto, Imam
AU - Kristanti, Alfinda Novi
AU - Saputra, Mirza Ardella
AU - Takaya, Yoshiaki
N1 - Funding Information:
The authors would like to thank the Parasitology Laboratory, Department of Parasitology, Faculty of Medicine, Public Health and Nursing, Universitas Gadjah Mada for assisting in providing the T47D and HeLa cell lines. We are grateful for the computational resources provided by UCoE Research Center for Bio-Molecule Engineering, Universitas Airlangga (BIOME-UNAIR) for this work. This research was supported by the Universitas Airlangga “Hibah Riset Mandat” scheme in 2022 (contract number: 214/UN3.15/PT/2022).
Publisher Copyright:
© 2022 The Royal Society of Chemistry.
PY - 2022/10/19
Y1 - 2022/10/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85142416936&partnerID=8YFLogxK
U2 - 10.1039/d2ra05246f
DO - 10.1039/d2ra05246f
M3 - Article
AN - SCOPUS:85142416936
SN - 2046-2069
VL - 12
SP - 29884
EP - 29891
JO - RSC Advances
JF - RSC Advances
IS - 46
ER -