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.

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

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Article Info

Section: Research Articles

Language : EN

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

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