The Potential Role of 6-gingerol and 6-shogaol as ACE Inhibitors in Silico Study

Abstract

Hypertension has become the third highest cause of death in Indonesia. The condition is correlated with angiotensin-converting enzyme (ACE), and possibly managed with the use of drugs. In addition, some natural compounds, including 6-shogaol and 6-gingerol from ginger, are used to decrease blood pressure. However, the mechanism and binding site of these compounds to ACE protein is currently unclear. This study, therefore, aims to investigate the potential role of these compounds as an angiotensin-converting enzyme inhibitor. The ACE protein was downloaded from Protein Data Bank (PDB) database with the ID: 3bkk, while the 6-shogaol (CID: 5281794) and 6-gingerol (CID: 44559528) ligands were obtained from the PubChem database. Meanwhile, molecular docking was established using HEX 8.0.0 software. The analysis examined the amino acid residues and the bonds formed from these interactions. According to the results, fourteen amino acid residues were formed by the interaction between 6-shogaol and ACE, while the interaction between 6-gingerol and ACE formed eight amino acids. Also, thirteen amino acid residues in the novelty binding site of ACE were discovered to be blocked by the ligands from ginger. Therefore, the compounds have potential roles as inhibitors, and this possibly helps to prevent regulation of the renin-angiotensin system. These interactions also formed hydrogen bonds, as well as electrostatic, unfavorable, and hydrophobic sites, making the binding stronger than others.

Berberine: A Potential Inhibitor of Dihydrofolate Reductase- Thymidylate Synthase (DHFR-TS) for Malaria

“…The formation of the formed bond energy is influenced by the number of hydrogen bonds, hydrophobic interactions, and Van Der Waals forces (Bare, 2021;Elfi et al, 2021). The lower the bond energy formed and the stronger the bond between the compound and protein, the more complex the compound with the interacting protein and the greater the number of bonds in the complex (Bare et al, 2019(Bare et al, , 2020Sari et al, 2020aSari et al, , 2020bKrisnamurti et al, 2021).…”

Etnobotani Tanaman Capsicum frutescens L. di Desa Magekapa, Kecamatan Maukaro, Kabupaten Ende

“…Dibandingkan tahun 2013, terjadi penurunan produksi sebesar 208 ton (10,86%). Penurunan ini disebabkan oleh menurunnya luas panen sebesar 371 hektar (31,52%) [34]- [38]. Selain itu ikatan hidrogen juga meningkatkan afinitas dan stabilitas interaksi protein dan ligan [39]- [41].…”

In silico study of columbin from Tinospora crispa L as dihydrofolate reductase-thymidylate synthase (DHFR-TS) inhibitor

“…Ikatan yang menyertai interaksi ligand enam residu asam amino memiliki kontribusi terhadap kuatnya ikatan yang terbentuk (Bare, 2021;Elfi et al, 2021). Ikatan antara ligan kolumbin dan protein DHFR-TS menjadi lebih kuat karena adanya kompleks senyawa dengan protein yang berinteraksi, dan semakin banyak jumlah ikatan (Bare et al, 2019(Bare et al, , 2020Krisnamurti et al, 2021;Sari et al, 2020aSari et al, , 2020b. et al, 2002;Gibson et al, 2016;Gorelova et al, 2017;Yuvaniyama et al, 2003).…”