Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase

A. Marnolia; E. P. Toepak; S. Siregar; D. Kerami; U. S.F. Tambunan

doi:10.1063/1.5064067

Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase

A. Marnolia, E. P. Toepak, S. Siregar, D. Kerami, U. S.F. Tambunan

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

Abstract

Dengue virus (DENV) infection has become a global health concern due to its mortality rate in humans. The DENV has infected more than 100 million people around the world. It also caused an endemic in over 100 countries. DENV infection caused breakbone fever and could develop into more severe diseases such as dengue hemorrhagic fever and dengue shock syndrome (DHF/DSS). An effective treatment for DENV infection is indispensable to reduce the mortality rate. Targeting DENV nonstructural protein 5 (NS5) methyltransferase (MTase) could be a potential treatment. The inhibition of NS5-MTase could reduce DENV infection rate. In this research, we used flavonoid compounds from ChEBI Database due to its biological activity as antiviral. The molecular docking simulations of flavonoid database toward NS5-MTase were performed using MOE 2014.09. The docking site of NS5-MTase is determined based on guanosine triphosphate (GTP) binding site. In this study, we obtained ten best ligands from molecular docking simulation which showed a better affinity than GTP. Furthermore, VEGA and FAF-Drugs3 software were also used to predict pharmacological properties of the ten best ligands. Thus, we conclude that based on the docking simulation and pharmacological prediction results, the ligand that has code D341 is the best ligand among others as a NS5-MTase inhibitor.

Original language	English
Title of host publication	Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
Editors	Ratna Yuniati, Terry Mart, Ivandini T. Anggraningrum, Djoko Triyono, Kiki A. Sugeng
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735417410
DOIs	https://doi.org/10.1063/1.5064067
Publication status	Published - 22 Oct 2018
Event	3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017 - Bali, Indonesia Duration: 26 Jul 2017 → 27 Jul 2017

Publication series

Name	AIP Conference Proceedings
Volume	2023
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
Country/Territory	Indonesia
City	Bali
Period	26/07/17 → 27/07/17

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1063/1.5064067

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Marnolia, A., Toepak, E. P., Siregar, S., Kerami, D., & Tambunan, U. S. F. (2018). Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase. In R. Yuniati, T. Mart, I. T. Anggraningrum, D. Triyono, & K. A. Sugeng (Eds.), Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017 Article 020070 (AIP Conference Proceedings; Vol. 2023). American Institute of Physics Inc.. https://doi.org/10.1063/1.5064067

Marnolia, A. ; Toepak, E. P. ; Siregar, S. et al. / Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase. Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017. editor / Ratna Yuniati ; Terry Mart ; Ivandini T. Anggraningrum ; Djoko Triyono ; Kiki A. Sugeng. American Institute of Physics Inc., 2018. (AIP Conference Proceedings).

@inproceedings{c6d975c82adf4b6d91ba49a91c57990c,

title = "Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase",

abstract = "Dengue virus (DENV) infection has become a global health concern due to its mortality rate in humans. The DENV has infected more than 100 million people around the world. It also caused an endemic in over 100 countries. DENV infection caused breakbone fever and could develop into more severe diseases such as dengue hemorrhagic fever and dengue shock syndrome (DHF/DSS). An effective treatment for DENV infection is indispensable to reduce the mortality rate. Targeting DENV nonstructural protein 5 (NS5) methyltransferase (MTase) could be a potential treatment. The inhibition of NS5-MTase could reduce DENV infection rate. In this research, we used flavonoid compounds from ChEBI Database due to its biological activity as antiviral. The molecular docking simulations of flavonoid database toward NS5-MTase were performed using MOE 2014.09. The docking site of NS5-MTase is determined based on guanosine triphosphate (GTP) binding site. In this study, we obtained ten best ligands from molecular docking simulation which showed a better affinity than GTP. Furthermore, VEGA and FAF-Drugs3 software were also used to predict pharmacological properties of the ten best ligands. Thus, we conclude that based on the docking simulation and pharmacological prediction results, the ligand that has code D341 is the best ligand among others as a NS5-MTase inhibitor.",

author = "A. Marnolia and Toepak, {E. P.} and S. Siregar and D. Kerami and Tambunan, {U. S.F.}",

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Marnolia, A, Toepak, EP, Siregar, S, Kerami, D & Tambunan, USF 2018, Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase. in R Yuniati, T Mart, IT Anggraningrum, D Triyono & KA Sugeng (eds), Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017., 020070, AIP Conference Proceedings, vol. 2023, American Institute of Physics Inc., 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017, Bali, Indonesia, 26/07/17. https://doi.org/10.1063/1.5064067

Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase. / Marnolia, A.; Toepak, E. P.; Siregar, S. et al.
Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017. ed. / Ratna Yuniati; Terry Mart; Ivandini T. Anggraningrum; Djoko Triyono; Kiki A. Sugeng. American Institute of Physics Inc., 2018. 020070 (AIP Conference Proceedings; Vol. 2023).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase

AU - Marnolia, A.

AU - Toepak, E. P.

AU - Siregar, S.

AU - Kerami, D.

AU - Tambunan, U. S.F.

PY - 2018/10/22

Y1 - 2018/10/22

N2 - Dengue virus (DENV) infection has become a global health concern due to its mortality rate in humans. The DENV has infected more than 100 million people around the world. It also caused an endemic in over 100 countries. DENV infection caused breakbone fever and could develop into more severe diseases such as dengue hemorrhagic fever and dengue shock syndrome (DHF/DSS). An effective treatment for DENV infection is indispensable to reduce the mortality rate. Targeting DENV nonstructural protein 5 (NS5) methyltransferase (MTase) could be a potential treatment. The inhibition of NS5-MTase could reduce DENV infection rate. In this research, we used flavonoid compounds from ChEBI Database due to its biological activity as antiviral. The molecular docking simulations of flavonoid database toward NS5-MTase were performed using MOE 2014.09. The docking site of NS5-MTase is determined based on guanosine triphosphate (GTP) binding site. In this study, we obtained ten best ligands from molecular docking simulation which showed a better affinity than GTP. Furthermore, VEGA and FAF-Drugs3 software were also used to predict pharmacological properties of the ten best ligands. Thus, we conclude that based on the docking simulation and pharmacological prediction results, the ligand that has code D341 is the best ligand among others as a NS5-MTase inhibitor.

AB - Dengue virus (DENV) infection has become a global health concern due to its mortality rate in humans. The DENV has infected more than 100 million people around the world. It also caused an endemic in over 100 countries. DENV infection caused breakbone fever and could develop into more severe diseases such as dengue hemorrhagic fever and dengue shock syndrome (DHF/DSS). An effective treatment for DENV infection is indispensable to reduce the mortality rate. Targeting DENV nonstructural protein 5 (NS5) methyltransferase (MTase) could be a potential treatment. The inhibition of NS5-MTase could reduce DENV infection rate. In this research, we used flavonoid compounds from ChEBI Database due to its biological activity as antiviral. The molecular docking simulations of flavonoid database toward NS5-MTase were performed using MOE 2014.09. The docking site of NS5-MTase is determined based on guanosine triphosphate (GTP) binding site. In this study, we obtained ten best ligands from molecular docking simulation which showed a better affinity than GTP. Furthermore, VEGA and FAF-Drugs3 software were also used to predict pharmacological properties of the ten best ligands. Thus, we conclude that based on the docking simulation and pharmacological prediction results, the ligand that has code D341 is the best ligand among others as a NS5-MTase inhibitor.

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U2 - 10.1063/1.5064067

DO - 10.1063/1.5064067

M3 - Conference contribution

AN - SCOPUS:85056097599

T3 - AIP Conference Proceedings

BT - Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017

A2 - Yuniati, Ratna

A2 - Mart, Terry

A2 - Anggraningrum, Ivandini T.

A2 - Triyono, Djoko

A2 - Sugeng, Kiki A.

PB - American Institute of Physics Inc.

T2 - 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017

Y2 - 26 July 2017 through 27 July 2017

ER -

Marnolia A, Toepak EP, Siregar S, Kerami D, Tambunan USF. Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase. In Yuniati R, Mart T, Anggraningrum IT, Triyono D, Sugeng KA, editors, Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017. American Institute of Physics Inc. 2018. 020070. (AIP Conference Proceedings). doi: 10.1063/1.5064067

Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase

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