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In Silico Molecular Docking Analysis of 6-Gingerol Against Beta-2 Adrenergic Receptor (ADRB2) for Potential Anti-Asthmatic Activity

Author(s) Shaikh Atib Sk Arif, Syeda Afifa
Country India
Abstract Asthma and Chronic Obstructive Pulmonary Disease (COPD) are major chronic respiratory disorders characterized by airway inflammation and bronchoconstriction, leading to impaired airflow and breathing difficulties. The Beta-2 Adrenergic Receptor (ADRB2) is one of the primary therapeutic targets for bronchodilation in respiratory disease management. Although synthetic ADRB2 agonists are clinically effective, their prolonged use is often associated with adverse effects such as tachycardia, tremors, and receptor desensitization. Therefore, the identification of safer natural compounds with bronchodilatory potential has become an important area of pharmaceutical research.
The present study aimed to evaluate the molecular interaction of 6-Gingerol, the major bioactive phytochemical of Zingiber officinale, against the human Beta-2 Adrenergic Receptor (ADRB2) using in-silico molecular docking analysis. The crystal structure of ADRB2 (PDB ID: 3NY8) was retrieved from the RCSB Protein Data Bank, while the ligand structure of 6-Gingerol (PubChem CID: 442793) was obtained from PubChem. Protein and ligand preparation were performed using BIOVIA Discovery Studio, AutoDock Tools, and PyRx software. Molecular docking was carried out using the AutoDock Vina algorithm integrated within PyRx.
The docking simulation revealed that 6-Gingerol exhibited a favorable binding affinity of -6.5 kcal/mol against the ADRB2 receptor, indicating stable and spontaneous receptor-ligand interaction. Interaction analysis demonstrated the formation of significant hydrogen bonding with ARG 151, along with hydrophobic interactions involving residues such as TRP 108, CYS 77, ILE 154, and LEU 155. Multiple Van der Waals interactions further stabilized the receptor-ligand complex. ADMET and drug-likeness analysis using OSIRIS DataWarrior confirmed that 6-Gingerol obeyed Lipinski’s Rule of Five without any major violations and showed no mutagenic, tumorigenic, or reproductive toxicity risks.
Overall, the findings suggest that 6-Gingerol possesses promising structural stability, favorable pharmacokinetic properties, and significant binding potential toward ADRB2. Therefore, it may serve as a potential natural lead compound for the future development of safer anti-asthmatic and bronchodilator therapies. However, further molecular dynamics studies, in-vitro assays, and in-vivo investigations are necessary to validate these computational findings.
Keywords 6-Gingerol; Molecular Docking; ADRB2; Beta-2 Adrenergic Receptor; Asthma; COPD; Bronchodilator; In-Silico Study; AutoDock Vina; Phytochemical; Drug-Likeness; ADMET Analysis; Ginger; Respiratory Disorders.
Field Engineering
Published In Volume 17, Issue 5, May 2026
Published On 2026-05-28
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