POTENTIAL ACTIVITY OF KAEMPFEROL AS ANTI-PARKINSON’S; MOLECULAR DOCKING AND PHARMACOPHORE MODELLING STUDY

UMIL MAHFUDIN; ANAS SUBARNAS; GOFARANA WILAR; FAIZAL HERMANTO

doi:10.22159/ijap.2023v15i3.47355

Authors

UMIL MAHFUDIN Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, West Java 45363, Indonesia. Department of Pharmacy, Bumi Siliwangi Academic, Bandung, West Java, Indonesia https://orcid.org/0000-0002-1779-6979
ANAS SUBARNAS Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, West Java 45363, Indonesia https://orcid.org/0000-0002-7048-1861
GOFARANA WILAR Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, West Java 45363, Indonesia https://orcid.org/0000-0002-0904-3117
FAIZAL HERMANTO Department of Pharmacology and Toxicology, Faculty of Pharmacy, Universitas Jenderal Achmad Yani, West Java 40531, Indonesia https://orcid.org/0000-0002-0904-3117

DOI:

https://doi.org/10.22159/ijap.2023v15i3.47355

Keywords:

Antiparkinson’s, Kaempferol, Molecular docking, Pharmacophore modeling

Abstract

Objective: This study examined molecular docking and pharmacophore modeling to evaluate the potential antiparkinson activity of Kaempferol on various types and classes of receptors.

Methods: The molecular docking was performed on various classes of receptors, namely transcription factor Nrf2, A2A Adenosine, and catechol-O-methyl transferase, using auto dock 4.0.1 software.

Results: Kaempferol exhibited potential effects on two of the three tests (A2A adenosine and COMT receptors) as indicated by the lowest free energy binding values (-5.42 kcal/mol,-7.16 kcal/mol, and-8.33 kcal/mol, respectively). Kaempferol also had lower inhibitory constant values on transcription factor Nrf2, A2A adenosine, and COMT receptors (106.06 µM, 5.63 µM, and 779.51 nM, respectively). Kaempferol and the natural ligand had similar functional groups according to the critical components of the interaction between amino acid residues. The pharmacophore modeling revealed that hydroxyl functional groups strongly interact with crucial amino acid residues of the receptors.

Conclusion: This study concludes that kaempferol is a potential antiparkinson agent against multiple receptors.

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