In Silico Drug-Likeness Assessment of Phytochemicals from Alpinia zerumbet Using Molecular Property Prediction

Abstract Background: Natural products continue to represent one of the most important sources of structurally diverse bioactive molecules for pharmaceutical research and drug discovery. Alpinia zerumbet (Pers.) B.L. Burtt & R.M. Sm., a medicinal plant belonging to the family Zingiberaceae, contains numerous phytochemicals that exhibit antioxidant, antimicrobial, anti-inflammatory, antidiabetic, and anticancer activities. Despite these pharmacological properties, systematic computational evaluation of the drug-likeness of its phytoconstituents remains limited. Objective: The present study aimed to evaluate the molecular properties and drug-likeness characteristics of selected phytochemicals from Alpinia zerumbet using an in silico molecular property prediction approach. Materials and Methods: Twenty phytochemicals reported from Alpinia zerumbet were selected through an extensive literature survey. The chemical structures were retrieved from the PubChem database, and their molecular properties were analysed using the MolSoft Molecular Property Prediction platform. Molecular weight, lipophilicity (LogP), hydrogen bond acceptors, hydrogen bond donors, and overall drug-likeness scores were determined according to Lipinski's Rule of Five to assess their suitability as potential oral drug candidates. Results: Most investigated phytochemicals satisfied the accepted criteria of Lipinski's Rule of Five, suggesting favourable physicochemical characteristics for oral drug development. Among the evaluated compounds, 1,8-cineole demonstrated the highest drug-likeness score (0.90), followed by linalool (0.89), pinocembrin (0.88), terpinen-4-ol (0.88), pinostrobin (0.87), and alpinetin (0.86). In contrast, rutin exhibited comparatively lower drug-likeness because of its higher molecular weight and greater hydrogen-bonding capacity. Conclusion: The present computational investigation identified several phytochemicals from Alpinia zerumbet possessing favourable molecular characteristics that support their potential as lead compounds for future drug discovery programmes. These findings provide a scientific basis for subsequent pharmacokinetic evaluation, molecular docking, and experimental validation of the most promising phytochemicals.