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 - 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 -