Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study

Rizqi Zidni Hidayati; Masruri Masruri; Widodo Widodo

doi:10.1063/5.0249598

Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study

Rizqi Zidni Hidayati
, Masruri Masruri
, Widodo Widodo^*

^*Corresponding author for this work

Faculty of Mathematics and Natural Sciences

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

Abstract

Inflammation is a physiological response in humans to foreign organisms, including pathogens, dust particles, bacteria, and viruses. An exaggerated inflammatory response leads to pathological conditions, including atherosclerosis, autoimmune disorders, neurodegenerative diseases, and cancer. Extract leaves O. stamineus to have the potential to be antiinflammatory. This study aimed to determine the potential of O. stamineus as an inhibitory anti-inflammatory through NFkB and INOS proteins with an in silico approach. Screening of phytochemical compounds using the LCHRMS tool, molecular docking was carried out using the Discovery Studio 2019 and PyRx 8.0 software, and molecular dynamics were carried out using the WebGRO website. The results of the phytochemical screening contained 28 compounds contained in the leaves of O. stamineus. NF-kB protein binds to trifolin (-6.6 kcal/mol) and ursolic acid (-7.2 kcal/mol) ligands. The iNOS protein binds with pinostrobin (9.2 kcal/mol) and pinocembrin (-9.2 kcal/mol) ligands. NF-kB and INOS proteins have stable molecular dynamic activity. This study concludes that several compounds contained in the leaf of O. stamineus can inhibit NF-kB and INOS proteins so that they have the potential to be anti-inflammatory.

Original language	English
Title of host publication	AIP Conference Proceedings
Editors	Ahmad Taufiq, Hendra Susanto, Chuang-Rung Chang, I. Ching Wang, Hadi Nur, Muhammad Aziz, Sri Rahayu Lestari, Markus Diantoro, Nandang Mufti, Nik Ahmad Nizam Nik Malek, Sunaryono, Siti Zubaidah, Aulanni'am, Indra Wibowo, Adeodatus Yuda Handaya
Publisher	American Institute of Physics
Edition	1
ISBN (Electronic)	9780735451025
DOIs	https://doi.org/10.1063/5.0249598
Publication status	Published - 30 Jan 2025
Event	5th International Conference on Life Science and Technology, ICoLiST 2022 - Hybrid, Malang, Indonesia Duration: 30 Aug 2022 → 31 Aug 2022

Publication series

Name	AIP Conference Proceedings
Number	1
Volume	3186
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	5th International Conference on Life Science and Technology, ICoLiST 2022
Country/Territory	Indonesia
City	Hybrid, Malang
Period	30/08/22 → 31/08/22

UN SDGs

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

SDG 3 Good Health and Well-being

Access to Document

10.1063/5.0249598

Cite this

Hidayati, R. Z., Masruri, M., & Widodo, W. (2025). Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study. In A. Taufiq, H. Susanto, C.-R. Chang, I. C. Wang, H. Nur, M. Aziz, S. R. Lestari, M. Diantoro, N. Mufti, N. A. N. N. Malek, Sunaryono, S. Zubaidah, Aulanni'am, I. Wibowo, & A. Y. Handaya (Eds.), AIP Conference Proceedings (1 ed.). Article 020029 (AIP Conference Proceedings; Vol. 3186, No. 1). American Institute of Physics. https://doi.org/10.1063/5.0249598

Hidayati, Rizqi Zidni ; Masruri, Masruri ; Widodo, Widodo. / Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins : in silico study. AIP Conference Proceedings. editor / Ahmad Taufiq ; Hendra Susanto ; Chuang-Rung Chang ; I. Ching Wang ; Hadi Nur ; Muhammad Aziz ; Sri Rahayu Lestari ; Markus Diantoro ; Nandang Mufti ; Nik Ahmad Nizam Nik Malek ; Sunaryono ; Siti Zubaidah ; Aulanni'am ; Indra Wibowo ; Adeodatus Yuda Handaya. 1. ed. American Institute of Physics, 2025. (AIP Conference Proceedings; 1).

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title = "Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study",

abstract = "Inflammation is a physiological response in humans to foreign organisms, including pathogens, dust particles, bacteria, and viruses. An exaggerated inflammatory response leads to pathological conditions, including atherosclerosis, autoimmune disorders, neurodegenerative diseases, and cancer. Extract leaves O. stamineus to have the potential to be antiinflammatory. This study aimed to determine the potential of O. stamineus as an inhibitory anti-inflammatory through NFkB and INOS proteins with an in silico approach. Screening of phytochemical compounds using the LCHRMS tool, molecular docking was carried out using the Discovery Studio 2019 and PyRx 8.0 software, and molecular dynamics were carried out using the WebGRO website. The results of the phytochemical screening contained 28 compounds contained in the leaves of O. stamineus. NF-kB protein binds to trifolin (-6.6 kcal/mol) and ursolic acid (-7.2 kcal/mol) ligands. The iNOS protein binds with pinostrobin (9.2 kcal/mol) and pinocembrin (-9.2 kcal/mol) ligands. NF-kB and INOS proteins have stable molecular dynamic activity. This study concludes that several compounds contained in the leaf of O. stamineus can inhibit NF-kB and INOS proteins so that they have the potential to be anti-inflammatory.",

author = "Hidayati, \{Rizqi Zidni\} and Masruri Masruri and Widodo Widodo",

note = "Publisher Copyright: {\textcopyright} 2025 American Institute of Physics Inc.. All rights reserved.; 5th International Conference on Life Science and Technology, ICoLiST 2022 ; Conference date: 30-08-2022 Through 31-08-2022",

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language = "English",

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Hidayati, RZ, Masruri, M & Widodo, W 2025, Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study. in A Taufiq, H Susanto, C-R Chang, IC Wang, H Nur, M Aziz, SR Lestari, M Diantoro, N Mufti, NANN Malek, Sunaryono, S Zubaidah, Aulanni'am, I Wibowo & AY Handaya (eds), AIP Conference Proceedings. 1 edn, 020029, AIP Conference Proceedings, no. 1, vol. 3186, American Institute of Physics, 5th International Conference on Life Science and Technology, ICoLiST 2022, Hybrid, Malang, Indonesia, 30/08/22. https://doi.org/10.1063/5.0249598

Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study. / Hidayati, Rizqi Zidni; Masruri, Masruri ; Widodo, Widodo.
AIP Conference Proceedings. ed. / Ahmad Taufiq; Hendra Susanto; Chuang-Rung Chang; I. Ching Wang; Hadi Nur; Muhammad Aziz; Sri Rahayu Lestari; Markus Diantoro; Nandang Mufti; Nik Ahmad Nizam Nik Malek; Sunaryono; Siti Zubaidah; Aulanni'am; Indra Wibowo; Adeodatus Yuda Handaya. 1. ed. American Institute of Physics, 2025. 020029 (AIP Conference Proceedings; Vol. 3186, No. 1).

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

TY - GEN

T1 - Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins

T2 - 5th International Conference on Life Science and Technology, ICoLiST 2022

AU - Hidayati, Rizqi Zidni

AU - Masruri, Masruri

AU - Widodo, Widodo

PY - 2025/1/30

Y1 - 2025/1/30

N2 - Inflammation is a physiological response in humans to foreign organisms, including pathogens, dust particles, bacteria, and viruses. An exaggerated inflammatory response leads to pathological conditions, including atherosclerosis, autoimmune disorders, neurodegenerative diseases, and cancer. Extract leaves O. stamineus to have the potential to be antiinflammatory. This study aimed to determine the potential of O. stamineus as an inhibitory anti-inflammatory through NFkB and INOS proteins with an in silico approach. Screening of phytochemical compounds using the LCHRMS tool, molecular docking was carried out using the Discovery Studio 2019 and PyRx 8.0 software, and molecular dynamics were carried out using the WebGRO website. The results of the phytochemical screening contained 28 compounds contained in the leaves of O. stamineus. NF-kB protein binds to trifolin (-6.6 kcal/mol) and ursolic acid (-7.2 kcal/mol) ligands. The iNOS protein binds with pinostrobin (9.2 kcal/mol) and pinocembrin (-9.2 kcal/mol) ligands. NF-kB and INOS proteins have stable molecular dynamic activity. This study concludes that several compounds contained in the leaf of O. stamineus can inhibit NF-kB and INOS proteins so that they have the potential to be anti-inflammatory.

AB - Inflammation is a physiological response in humans to foreign organisms, including pathogens, dust particles, bacteria, and viruses. An exaggerated inflammatory response leads to pathological conditions, including atherosclerosis, autoimmune disorders, neurodegenerative diseases, and cancer. Extract leaves O. stamineus to have the potential to be antiinflammatory. This study aimed to determine the potential of O. stamineus as an inhibitory anti-inflammatory through NFkB and INOS proteins with an in silico approach. Screening of phytochemical compounds using the LCHRMS tool, molecular docking was carried out using the Discovery Studio 2019 and PyRx 8.0 software, and molecular dynamics were carried out using the WebGRO website. The results of the phytochemical screening contained 28 compounds contained in the leaves of O. stamineus. NF-kB protein binds to trifolin (-6.6 kcal/mol) and ursolic acid (-7.2 kcal/mol) ligands. The iNOS protein binds with pinostrobin (9.2 kcal/mol) and pinocembrin (-9.2 kcal/mol) ligands. NF-kB and INOS proteins have stable molecular dynamic activity. This study concludes that several compounds contained in the leaf of O. stamineus can inhibit NF-kB and INOS proteins so that they have the potential to be anti-inflammatory.

UR - https://www.scopus.com/pages/publications/85217643996

U2 - 10.1063/5.0249598

DO - 10.1063/5.0249598

M3 - Conference contribution

AN - SCOPUS:85217643996

T3 - AIP Conference Proceedings

BT - AIP Conference Proceedings

A2 - Taufiq, Ahmad

A2 - Susanto, Hendra

A2 - Chang, Chuang-Rung

A2 - Wang, I. Ching

A2 - Nur, Hadi

A2 - Aziz, Muhammad

A2 - Lestari, Sri Rahayu

A2 - Diantoro, Markus

A2 - Mufti, Nandang

A2 - Malek, Nik Ahmad Nizam Nik

A2 - Sunaryono, null

A2 - Zubaidah, Siti

A2 - Aulanni'am, null

A2 - Wibowo, Indra

A2 - Handaya, Adeodatus Yuda

PB - American Institute of Physics

Y2 - 30 August 2022 through 31 August 2022

ER -

Hidayati RZ, Masruri M , Widodo W. Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study. In Taufiq A, Susanto H, Chang CR, Wang IC, Nur H, Aziz M, Lestari SR, Diantoro M, Mufti N, Malek NANN, Sunaryono, Zubaidah S, Aulanni'am, Wibowo I, Handaya AY, editors, AIP Conference Proceedings. 1 ed. American Institute of Physics. 2025. 020029. (AIP Conference Proceedings; 1). doi: 10.1063/5.0249598

Anti-Inflammatory Potential of Cat's Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study

Abstract

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