Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer

Fadilah Fadilah; Brenda Cristie Edina; Risya Amelia Rahmawati; Lowilius Wiyono; Linda Erlina; Rafika Indah Paramita; Aryo Tedjo

Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer

Fadilah Fadilah, Brenda Cristie Edina, Risya Amelia Rahmawati, Lowilius Wiyono, Linda Erlina, Rafika Indah Paramita, Aryo Tedjo

Department of Medical Chemistry Pre Clinic

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

Aim: This research was conducted to simulate the molecular dynamic of pinocembrin and pinostrobin against erythrocyte sedimentation rate and estimated glomerular filtration rate protein. Materials and Methods: In this study, the interaction of pinostrobin and pinocembrin as key compounds of Kaempferia pandurata toward ER and vascular endothelial growth factor (VEGF) as a molecular marker of estrogen receptor positive and ER negative (ER−) of breast cancer. The simulation was done by molecular docking and dynamic simulation. The molecular docking was conducted using AutoDock 4.2, while the dynamic simulation using AMBER 14 software. Results: Analysis of dynamics simulation was done by considering the root mean square deviation (RMSD), Root Mean Square Fluctuation, hydrogen bonding conditions, and MM-PBSA calculation. The dynamic simulation result showed that pinocembrin chalcone compounds have less free energy than pinostrobin. Conclusion: Pinostrobin and pinocembrin can interact with ER and VEGF, having a potential for specific ER− treatment.

Original language	English
Pages (from-to)	S1473-S1480
Journal	Asian Journal of Pharmaceutics
Volume	12
Issue number	4
Publication status	Published - 1 Oct 2018

Keywords

Estrogen receptor
Molecular docking
Molecular dynamic
Pinocembrin
Pinostrobin

Cite this

@article{bc9607ead4f34f3e8e1cd4c5caa30ec1,

title = "Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer",

abstract = "Aim: This research was conducted to simulate the molecular dynamic of pinocembrin and pinostrobin against erythrocyte sedimentation rate and estimated glomerular filtration rate protein. Materials and Methods: In this study, the interaction of pinostrobin and pinocembrin as key compounds of Kaempferia pandurata toward ER and vascular endothelial growth factor (VEGF) as a molecular marker of estrogen receptor positive and ER negative (ER−) of breast cancer. The simulation was done by molecular docking and dynamic simulation. The molecular docking was conducted using AutoDock 4.2, while the dynamic simulation using AMBER 14 software. Results: Analysis of dynamics simulation was done by considering the root mean square deviation (RMSD), Root Mean Square Fluctuation, hydrogen bonding conditions, and MM-PBSA calculation. The dynamic simulation result showed that pinocembrin chalcone compounds have less free energy than pinostrobin. Conclusion: Pinostrobin and pinocembrin can interact with ER and VEGF, having a potential for specific ER− treatment.",

keywords = "Estrogen receptor, Molecular docking, Molecular dynamic, Pinocembrin, Pinostrobin",

author = "Fadilah Fadilah and Edina, {Brenda Cristie} and Rahmawati, {Risya Amelia} and Lowilius Wiyono and Linda Erlina and Paramita, {Rafika Indah} and Aryo Tedjo",

year = "2018",

month = oct,

day = "1",

language = "English",

volume = "12",

pages = "S1473--S1480",

journal = "Asian Journal of Pharmaceutics",

issn = "0973-8398",

publisher = "Wolters Kluwer Medknow Publications",

number = "4",

}

Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer. / Fadilah, Fadilah; Edina, Brenda Cristie; Rahmawati, Risya Amelia et al.
In: Asian Journal of Pharmaceutics, Vol. 12, No. 4, 01.10.2018, p. S1473-S1480.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer

AU - Fadilah, Fadilah

AU - Edina, Brenda Cristie

AU - Rahmawati, Risya Amelia

AU - Wiyono, Lowilius

AU - Erlina, Linda

AU - Paramita, Rafika Indah

AU - Tedjo, Aryo

PY - 2018/10/1

Y1 - 2018/10/1

N2 - Aim: This research was conducted to simulate the molecular dynamic of pinocembrin and pinostrobin against erythrocyte sedimentation rate and estimated glomerular filtration rate protein. Materials and Methods: In this study, the interaction of pinostrobin and pinocembrin as key compounds of Kaempferia pandurata toward ER and vascular endothelial growth factor (VEGF) as a molecular marker of estrogen receptor positive and ER negative (ER−) of breast cancer. The simulation was done by molecular docking and dynamic simulation. The molecular docking was conducted using AutoDock 4.2, while the dynamic simulation using AMBER 14 software. Results: Analysis of dynamics simulation was done by considering the root mean square deviation (RMSD), Root Mean Square Fluctuation, hydrogen bonding conditions, and MM-PBSA calculation. The dynamic simulation result showed that pinocembrin chalcone compounds have less free energy than pinostrobin. Conclusion: Pinostrobin and pinocembrin can interact with ER and VEGF, having a potential for specific ER− treatment.

AB - Aim: This research was conducted to simulate the molecular dynamic of pinocembrin and pinostrobin against erythrocyte sedimentation rate and estimated glomerular filtration rate protein. Materials and Methods: In this study, the interaction of pinostrobin and pinocembrin as key compounds of Kaempferia pandurata toward ER and vascular endothelial growth factor (VEGF) as a molecular marker of estrogen receptor positive and ER negative (ER−) of breast cancer. The simulation was done by molecular docking and dynamic simulation. The molecular docking was conducted using AutoDock 4.2, while the dynamic simulation using AMBER 14 software. Results: Analysis of dynamics simulation was done by considering the root mean square deviation (RMSD), Root Mean Square Fluctuation, hydrogen bonding conditions, and MM-PBSA calculation. The dynamic simulation result showed that pinocembrin chalcone compounds have less free energy than pinostrobin. Conclusion: Pinostrobin and pinocembrin can interact with ER and VEGF, having a potential for specific ER− treatment.

KW - Estrogen receptor

KW - Molecular docking

KW - Molecular dynamic

KW - Pinocembrin

KW - Pinostrobin

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M3 - Article

AN - SCOPUS:85063184646

SN - 0973-8398

VL - 12

SP - S1473-S1480

JO - Asian Journal of Pharmaceutics

JF - Asian Journal of Pharmaceutics

IS - 4

ER -

Molecular dynamic of pinostrobin and pinocembrin from Kaempferia pandurata Roxb. towards estrogen receptor positive (ESR) and estrogen receptor negative (VEGFR) of breast cancer

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Keywords

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