Analysis of molecular interactions of 8-gingerol compounds in Ginger (Zingiber officinale) as ACE Inhibitor

Yohanes Bare,Maria Helvina,Aprianus Pani Pili,Mansur S

doi:10.22236/j.bes/424944

Abstract

Background: Hypertension is a disease with increasing characteristics of blood pressure. The ACE gene has a role in the conversion of ATI to ATII in hypertensive conditions. Healing is done by using the 8-gingerol content contained in ginger. The purpose of this study is to analyze the molecular interaction that occurs between 8-gingerol and ACE. Method: ACE model proteins (ID: 3bkk) were obtained from the Bank Data Protein database (PDB) through 8-gingerol ligands (CID: 168114) obtained from the PubChem database. ACE and 8-gingerol were docked by Discovery Study Client 4.1 software. Analysis of amino acid residues, binding energy, Van der Waals forces, and hydrogen bonds formed using Discovery Studio Client 4.1. Results: The interaction between 8-gingerol and ACE showed that there were seven amino acid residues that interacted with 8-gingerol, also found hydrogen bonds, hydrophobic and Van der Waals forces that strengthen and stabilize these bonds. Conclusion: the interaction of 8-ginger with the active side of ACE is determined as an ACE inhibitor, the inhibition is a significant effect on the obstruction of ACE conversion.

Highlights

Hypertension defined as a high blood pressure condition, namely 140/90 mmHg (Dipiro et al, 2017)
The analysis showed that the 8-gingerol-Angiotensin-converting enzyme (ACE) complex formed hydrogen bonds with conventional hydrogen bond types on the amino acid residues THR166, HIS353, and THR372, Pi-Anion type electrostatic bonds were formed on the amino acid residue GLU162, hydrophobic bonds type Pi-Pi T -shaped on the HIS353 amino acid residue and the Pi-Alkyl type on the ALA354 and VAL380 amino acid residues and the unfavourable type unfavourable bump on the ASN167 amino acid residue (Figure 1c-d)
The analysis results showed the presence of van der Waals in the amino acid residues THR302, ALA170, PRO163, LYS511, TRP279, GLN369, ASP377, GLU376, ASN374, ASN285, and THR171 (Figure 1c-d)

Summary

Introduction

Hypertension defined as a high blood pressure condition, namely 140/90 mmHg (Dipiro et al, 2017). Hypertension is a disease with increasing characteristics of blood pressure. The ACE gene has a role in the conversion of ATI to ATII in hypertensive conditions. Analysis of amino acid residues, binding energy, van der Waals forces, and hydrogen bonds was performed by using Discovery Studio Client 4.1. Docking ACE dan 8-gingerol menggunakan perangkat lunak Discovery studio Client 4.1. Energi yang berikatan, gaya van der Waals, dan ikatan hidrogen yang terbentuk menggunakan Discovery Studio Client 4.1. Hasil: Interaksi antara 8-gingerol dan ACE menunjukkan adanya tujuh residu asam amino yang berinteraksi dengan 8-gingerol, ditemukan juga ikatan hidrogen, hidrofobik dan gaya van der Walls yang menguatkan dan menstabilkan ikatan tersebut. Kesimpulan: Interaksi 8-gingerol dengan sisi aktif ACE berpotensi sebagai ACE inhibitor, penghambatan tersebut berdampak terhadap terhambatnya konversi ACE

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Results