in Silico Prediction of Caesalpinia sappan L. Secondary Metabolites towards PPARγ

DOI: https://doi.org/10.18860/anshar.v1i0.2134

Abstract

Chemotherapy can cause mitochondrial dysfunction and oxidative stress that induces Chemotherapy-induced Peripheral Neurotherapy (CIPN) condition. Inhibition of pro-inflammatory transcription factors by PPARγ agonist can be used to develop CIPN treatment. To find potential compounds from plants, this study conducted an in silico study of the secondary metabolites of Caesalpinia sappan L. In this study, we conducted a molecular docking study of 27 secondary metabolites of Caesalpinia sappan L. using an in silico approach targeting PPARγ (PDB ID: 2PRG) using AutoDockVina software. ADMET characteristics were predicted using the SwissADME and pkCSM Online Tool. The results showed that metabolites from Caesalpinia sappan L. with the strongest affinity for PPARγ were Phanginin D, Phanginin E, Phanginin H, Phanginin A, Phanginin G, Phanginin B, Neosappanone A, and 8-Methoxybonducellin, compared to the native ligand. Therefore, that metabolites potentially to be developed as a treatment for CIPN.

Author Biographies

Alma Nuril Aliyah, Universitas Airlangga

Master Student of Pharmaceutical Science, Universitas Airlangga, Surabaya, Indonesia

Fauz Aulia El Maghfiroh, Universitas Airlangga

Master Student of Pharmaceutical Science, Universitas Airlangga, Surabaya, Indonesia

Fathia Faza Rahmadanita, Universitas Islam Negeri Maulana Malik Ibrahim

Department of Biomedical Science and Clinical Pharmacy, Islamic State University Maulana Malik Ibrahim, Malang, Indonesia

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Published
2022-12-05
How to Cite
ALIYAH, Alma Nuril; MAGHFIROH, Fauz Aulia El; RAHMADANITA, Fathia Faza. in Silico Prediction of Caesalpinia sappan L. Secondary Metabolites towards PPARγ. Proceeding Annual Symposium on Hajj and Umrah Medicine, [S.l.], v. 1, p. 42-47, dec. 2022. ISSN 2987-548X. Available at: <http://conferences.uin-malang.ac.id/index.php/anshar/article/view/2134>. Date accessed: 04 may 2024. doi: https://doi.org/10.18860/anshar.v1i0.2134.
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Vol 1 (2022): Proceeding Annual Symposium on Hajj and Umrah Medicine
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