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All Journal Acta Pharmaciae Indonesia : Acta Pharm Indo Pharmacy Reports
Pangestu, Maryo Adjie
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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Potential of cocoa (Theobroma cacao) shell for diabetic neuropathy targeting transient receptor potential canonical (TRPC): an in silico study Pangestu, Maryo Adjie; Sarmoko; Purwanata, I Gede Raditya; Zusela, Titah
Pharmacy Reports Vol. 2 No. 3 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.80

Abstract

Diabetic neuropathy, a painful complication of diabetes mellitus, may potentially be treated with compounds found in cocoa pods. This study investigates the interactions of various flavonoids (catechin, epicatechin, quercetin, luteolin, apigenin, naringenin, and procyanidin) contained in the cocoa pod to the Canonical Transient Receptor Potential (TRPC6) receptor. Molecular docking, facilitated by Autodock software, was employed to predict the binding affinities of these compounds to TRPC6. This involved preparing the molecular structures of the flavonoids and the TRPC6 protein for simulation. The simulation provided insights into the binding efficiencies and interaction energies between the flavonoids and TRPC6. The findings indicate that procyanidin and quercetin exhibit the highest binding energies, at -7.15 kcal/mol and -6.37 kcal/mol, respectively. Procyanidin interacts with the amino acid residues Ala508, Arg609, Arg758, Asn765, Asp530, Glu512, His446, and Met505, while quercetin binds to Arg758, Asp530, Glu512, and Glu524. These results highlight the potential of quercetin and procyanidin as candidates for the development of TRPC6-targeted treatments for diabetic neuropathy. This study lays the groundwork for the creation of new, effective, and safe diabetic neuropathy medications.
In silico analysis of quercetin and its derivatives as potential TRPC6-targeted treatments for diabetic neuropathy Pangestu, Maryo Adjie; Auli, Winni Nur; Saputro, Anjar Hermadi; Pasaribu, Romualdo; Maharani, Gita Putri; Yunita, Nadia Rahma; Choiriah, Ika Putri; Ainun, Hadhistia Nur; Erniningsih, Ni Ketut; Andini, Citra
Acta Pharmaciae Indonesia : Acta Pharm Indo Vol 12 No 1 (2024): Acta Pharmaciae Indonesia: Acta Pharm Indo
Publisher : Pharmacy Department, Faculty of Health Sciences, Jenderal Soedirman University, Purwokerto, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.api.2024.12.1.12119

Abstract

Background: Diabetic neuropathy is a condition that arises as a complication of diabetes mellitus and often causes pain in patient. Quercetin and its derivatives have antinociceptive activity, making them potential agents for relieving the pain associated with diabetic neuropathy. Objective: This study aims to analyze the interactions between quercetin and its eight derivatives with canonical transient receptor potential channels 6 (TRPC6) as protein target. Method: The TRPC6 structure (PDB ID: 6UZ8) was prepared and validated with redocked to native ligand R0D using Autodock 4.2.6, with the established grid box and grid center settings. The test compounds were then optimized and docked using the same grid box and grid center settings as in the validation process, followed by visualization and analysis of the docking results. Results: The compound with the best affinity for TRPC6 was tamarixetin, with a binding energy value of -3.27 kcal/mol, close to the binding energy value of the native ligand, which was -4.22 kcal/mol. The amino acid residues interacting with tamarixetin at the active site were 702-Asn, 705-Tyr, 706-Val, and 709-Gly. This indicates that tamarixetin and the native ligand bind to the same active site amino acids, resulting in a similar affinity to the native ligand in inhibiting TRPC6. Conclusion: A total of eight quercetin derivatives were predicted to have TRPC6 antagonistic activity against diabetic neuropathy, with tamarixetin exhibiting the highest affinity compared to the other quercetin derivatives.
Co-Authors Ainun, Hadhistia Nur Anjar Hermadi Saputro Choiriah, Ika Putri Citra Andini Erniningsih, Ni Ketut Maharani, Gita Putri Pasaribu, Romualdo Purwanata, I Gede Raditya Sarmoko Sarmoko Winni Nur Auli Yunita, Nadia Rahma Zusela, Titah