Bioinformatics Studies of Flavonoid Derivatives Compound from Saga Rambat Leaves as an Antipyretic Candidate

Neni Sri Gunarti; Ruswanto Ruswanto; Elsa Oktavia Angelica; Himyatul Hidayah

doi:10.14710/jksa.26.12.466-476

DOI: https://doi.org/10.14710/jksa.26.12.466-476

Bioinformatics Studies of Flavonoid Derivatives Compound from Saga Rambat Leaves as an Antipyretic Candidate

Neni Sri Gunarti¹

, Ruswanto Ruswanto²

, Elsa Oktavia Angelica¹, Himyatul Hidayah¹

¹Faculty of Pharmacy, Universitas Buana Perjuangan Karawang, Karawang, West Java, Indonesia

²Faculty of Pharmacy, Universitas Bakti Tunas Husada, Tasikmalaya, Indonesia

Received: 11 Oct 2023; Revised: 15 Dec 2023; Accepted: 21 Dec 2023; Published: 30 Dec 2023.

BibTex Citation Data :

@article{JKSA58806,
    author = {Neni Gunarti and Ruswanto Ruswanto and Elsa Angelica and Himyatul Hidayah},
    title = {Bioinformatics Studies of Flavonoid Derivatives Compound from Saga Rambat Leaves as an Antipyretic Candidate},
    journal = {Jurnal Kimia Sains dan Aplikasi},
  volume = {26},
    number = {12},
    year = {2023},
    keywords = {Fever; Cyclooxygenase-2; Saga Leave Flavonoids; Virtual Screening},
    abstract = {This research is backed by the frequent use of herbal plants in the community, one of which is the saga ( Abrus precatory  L.), which is used to reduce body temperature in the Tirtajaya District, Karawang Regency. Saga leaves contain several secondary metabolites with potential antipyretics, one of which is flavonoids. The study aimed to determine the inhibitory activity of flavonoid compounds of saga leaves as inhibitors of COX-2 receptors and IL-1 receptors that reduce fever. The methods used were pharmacokinetic and toxicity studies, molecular docking, and molecular dynamic simulation. The outcomes of molecular docking experiments with seven flavonoid-derived compounds from saga leaves targeting cyclooxygenase-2 (4PH9) receptors revealed that isohemiphloin compounds exhibited the most favorable Gibbs free energy (ΔG) at -7.08 kcal/mol. In the case of interleukin-1 (5R85), cirsimaritin compounds displayed the lowest Gibbs free energy (ΔG) at -7.78 kcal/mol. The analysis of drug screening results indicates that the best compound adheres to four of the five Lipinski rules. Furthermore, the predictions for pharmacokinetics and toxicity are fairly good, as the best compound demonstrates a favorable pharmacokinetic profile and is determined to be non-toxic. These findings collectively suggest that the isohemiphloin compound from saga leaves may be a promising candidate for developing an antipyretic drug, particularly due to its predicted interaction with the cyclooxygenase-2 (4PH9) receptor.},
   issn = {2597-9914},   pages = {466--476}  doi = {10.14710/jksa.26.12.466-476},
    url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/58806}
}

Citation Format:

Abstract

This research is backed by the frequent use of herbal plants in the community, one of which is the saga (Abrus precatory L.), which is used to reduce body temperature in the Tirtajaya District, Karawang Regency. Saga leaves contain several secondary metabolites with potential antipyretics, one of which is flavonoids. The study aimed to determine the inhibitory activity of flavonoid compounds of saga leaves as inhibitors of COX-2 receptors and IL-1 receptors that reduce fever. The methods used were pharmacokinetic and toxicity studies, molecular docking, and molecular dynamic simulation. The outcomes of molecular docking experiments with seven flavonoid-derived compounds from saga leaves targeting cyclooxygenase-2 (4PH9) receptors revealed that isohemiphloin compounds exhibited the most favorable Gibbs free energy (ΔG) at -7.08 kcal/mol. In the case of interleukin-1 (5R85), cirsimaritin compounds displayed the lowest Gibbs free energy (ΔG) at -7.78 kcal/mol. The analysis of drug screening results indicates that the best compound adheres to four of the five Lipinski rules. Furthermore, the predictions for pharmacokinetics and toxicity are fairly good, as the best compound demonstrates a favorable pharmacokinetic profile and is determined to be non-toxic. These findings collectively suggest that the isohemiphloin compound from saga leaves may be a promising candidate for developing an antipyretic drug, particularly due to its predicted interaction with the cyclooxygenase-2 (4PH9) receptor.

Note: This article has supplementary file(s).

Fulltext View|Download | common.other

Copyright transfer agreement - Neni Sri Gunarti

Subject
Type	Other
	Download (224KB) Indexing metadata

Keywords: Fever; Cyclooxygenase-2; Saga Leave Flavonoids; Virtual Screening

Article Metrics:

Article Info

Section: Research Articles

Language : EN

In Vol 26, No 12 (2023): Volume 26 Issue 12 Year 2023

Recent articles

Classification of Makasar Fruit Extract (Brucea javanica L. Merr.) Based on The Level of Ripeness Using a Combination of FTIR and UV-Vis Spectroscopy with Chemometrics Bioinformatics Studies of Flavonoid Derivatives Compound from Saga Rambat Leaves as an Antipyretic Candidate Biosynthesis of ZnO Nanoparticles Mediated by Crescentia cujete L Leaves Extract and The Photocatalytic Activities Towards Methylene Blue More recent articles

Most cited articles

Sintesis Zeolit A dan Kemungkinan Penggunaannya Sebagai Penukar Kation Pengelolaan Alat Bahan dan Laboratorium Kimia Interlayer-free Silica Pectin Membrane for Wetland Saline Water via Pervaporation Chitosan succinate/PVA-PEG Membrane: Preparation, Characterization and Permeation Ability Test on Creatinine Ekstraksi dan Uji Kestabilan Zat Warna Betasianin dari Kulit Buah Naga (Hylocereus polyrhizus) serta Aplikasinya sebagai Pewarna Alami Pangan More cited articles

Owunari A. Georgewill, Udeme O. Georgewill, Evaluation of the anti-inflammatory activity of extract of Abrus precatorious, Eastern Journal of Medicine, 14, 1, (2009), 23-25
Toar Waraney Senduk, Lita A. D. Y. Montolalu, Verly Dotulong, The rendement of boiled water extract of mature leaves of mangrove Sonneratia alba, Jurnal Perikanan dan Kelautan Tropis, 11, 1, (2020), 9-15 https://doi.org/10.35800/jpkt.11.1.2020.28659
Cuimin He, Weibin Huang, Xianmei Xue, Zhike Liang, Hao Ye, Kunping Li, Xujiang Yuan, UPLC-MS fingerprints, phytochemicals and quality evaluation of flavonoids from Abrus precatorius leaves, Journal of Food Composition and Analysis, 110, (2022), 104585 https://doi.org/10.1016/j.jfca.2022.104585
Fauzan Zein Muttaqin, Molecular docking and molecular dynamic studies of stilbene derivative compounds as sirtuin-3 (SIRT3) histone deacetylase inhibitor on melanoma skin cancer and their toxicities prediction, Journal of Pharmacopolium, 2, 2, (2019), 112-121
Resy Lelita, Rahmat Gunawan, Winni Astuti, Studi Docking Molekular Senyawa Kuersetin, Kalkon dan Turunannya Sebagai Inhibitor Sel Kanker Payudara MC-7 (Michigan Cancer Foundation-7), Jurnal Atomik, 2, 2, (2017), 190-196
Akram La Kilo, La Ode Aman, Ismail Sabihi, Jafar La Kilo, Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico, Indonesian Journal of Chemical Research, 7, 1, (2019), 9-24 https://doi.org/10.30598//ijcr.2019.7-akr
Rahmawaty Hasan, Fauzah Cholashotul I’anah, Rizky Resvita R. Bahi, Docking Molekuler Senyawa Potensial Daun Kelor (Moringa Oleifera) Terhadap Reseptor Folat, Journal of Innovation Research and Knowledge, 2, 2, (2022), 519-526
Dini Kesuma, Siswandono Siswandono, Bambang Tri Purwanto, Suko Hardjono, Uji in silico Aktivitas Sitotoksik dan Toksisitas Senyawa Turunan N-(Benzoil)-N’- feniltiourea Sebagai Calon Obat Antikanker, Journal of Pharmaceutical Science and Clinical Research, 3, 1, (2018), 1-11 https://doi.org/10.20961/jpscr.v3i1.16266
A. N. M. Ansori, V. D. Kharisma, A. A. Parikesit, F. A. Dian, R. T. Probojati, M. Rebezov, P. Scherbakov, P. Burkov, G. Zhdanova, A. Mikhalev, Y. Antonius, M. R. F. Pratama, N. I. Sumantri, T. H. Sucipto, R. Zainul, Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV-2: An In Silico Approach, Pharmacognosy Journal, 14, 1, (2022), 85-90 http://dx.doi.org/10.5530/pj.2022.14.12
Eva Kholifah, E. Endah, Analisis Profil Fisika Kimia dan Farmakokinetik Senyawa Pentagamavunon-1 Secara Komputasi, Duta Pharma Journal, 2, 1, (2022), 1-7 https://doi.org/10.47701/djp.v2i1.1679
Abdul Risal, Khotimatul Khusna, Risma Sakti Pambudi, Interaksi Obat Hipoglikemia Oral (OHO) dengan Obat Lain pada Pasien Diabetes Mellitus Tipe II berdasarkan Farmakokinetik dan Farmakodinamik di Puskesmas Sangkrah, 1st Seminar Nasional Hasil Riset dan Pengabdian (SENRIABDI) 2021, Surakarta, 2021
Ibrahim Farhani, Navid Nezafat, Shirin Mahmoodi, Designing a Novel Multi-epitope Peptide Vaccine Against Pathogenic Shigella spp. Based Immunoinformatics Approaches, International Journal of Peptide Research and Therapeutics, 25, (2019), 541-553 https://doi.org/10.1007/s10989-018-9698-5
M. Ruswanto, Puji Ainul Hapid, S. Farm, Telaah Analisis Bioinformatika Turunan Alkaloid Sebagai Kandidat Terapi SARS‐CoV‐2, Global Aksara Pers, 2022,
Ruswanto Ruswanto, molecular docking empat turunan isonicotinohydrazide pada mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA), Jurnal Kesehatan Bakti Tunas Husada: Jurnal Ilmu-Ilmu Keperawatan, Analis Kesehatan Dan Farmasi, 13, 1, (2015), 135-141
Douglas E. V. Pires, Tom L. Blundell, David B. Ascher, pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures, Journal of Medicinal Chemistry, 58, 9, (2015), 4066-4072 https://doi.org/10.1021/acs.jmedchem.5b00104
Dwi Krihariyani Dwi, Retno Sasongkowati, Edy Haryanto, Studi in silico sifat farmakokinetik, toksisitas, dan aktivitas imunomodulator brazilein kayu secang terhadap enzim 3-chymotrypsin-like cysteine protease coronavirus, Journal of Indonesian Medical Laboratory and Science (JoIMedLabS), 1, 1, (2020), 76-90 https://doi.org/10.53699/joimedlabs.v1i1.14
Dian Wulan Dari, Andika Andika, Mirajunnisa Mirajunnisa, Uji Potensi Senyawa Metabolit Sekunder Tanaman Putri Malu (Mimosa pudica L.) Sebagai Inhibitor Xanthine Oxidase Secara In Silico, Lumbung Farmasi: Jurnal Ilmu Kefarmasian, 3, 2, (2022), 171-183
Corry Stephanie Sulastra, Khildah Khaerati, Ihwan, Toksisitas Akut dan Lethal Dosis (LD50) Ekstrak Etanol Uwi Banggai Ungu (Dioscorea Alata L.) Pada Tikus Putih (Rattus Norvegicus), Jurnal Ilmiah Medicamento, 6, 1, (2020), 10-14 10.36733/medicamento.v6i1.715

Last update:

No citation recorded.

Last update: 2024-12-25 17:42:58

No citation recorded.

As an article writer, the author has the right to use their articles for various purposes, including use by institutions that employ authors or institutions that provide funding for research. Author rights are granted without special permission.

Author who publishes a paper at JKSA has the broad right to use their work for teaching and scientific purposes without the need to ask permission, including: used for (i) teaching in the author's class or institution, (ii) presentation at meetings or conferences and distributing copies to participants ; (iii) training conducted by the author or author's institution; (iv) distribution to colleagues for research use; (v) use in the compilation of subsequent authors' works; (vi) inclusion in a thesis or dissertation; (vi) reuse of part of the article in another work (with citation); (vii) preparation of derivative works (with citation); (viii) voluntary posting on open websites operated by authors or author institutions for scientific purposes (follow the CC BY-SA License).

Authors and readers can copy and redistribute material in any media or format, and mix, modify, and build material for any purpose but they must provide appropriate credit (provide article citation or content), providing links to the license, and indicate if there are changes.

The authors submitting a manuscript do so on the understanding that if accepted for publication, copyright of the article shall be assigned to Jurnal Kimia Sains dan Aplikasi (JKSA). Copyright encompasses rights to reproduce and deliver the article in all form and media, including reprints, photographs, microfilms and any other similar reproductions, as well as translations.

Reproduce any part of this journal, its storage in the database or its transmission by all forms or media is permitted does not need for written permission from JKSA. However, it should be cited as an honor in academic manners

JKSA and the Chemistry Department of Diponegoro University and the Editor make every effort to ensure that there are no data, opinions, or false or misleading statements published in JKSA. However, the content of the article is the sole and exclusive responsibility of each author.

The Copyright Transfer Form can be downloaded here: [Copyright Transfer Form - Indonesian] [Copyright Transfer Form - English]. The copyright form should be signed originally and send to the Editor in the form of printed letters, scanned documents sent via email or fax.

Adi Darmawan, Ph.D (Editor in Chief)

Editor in chief of Jurnal Kimia Sains dan Aplikasi (JKSA)

Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Jl. Prof. Soedarto, Kampus Undip Tembalang, Semarang, Central Java, Indonesia 50275
Email: jksa@live.undip.ac.id