AVERAGE LINKAGE CLUSTERING METHOD AND MOLECULAR DOCKING STUDY ON DATE PALM (PHOENIX DACTYLIFERA L.) AS POTENTIAL ANTI-ANEMIA AGENT

Abstract

Anemia, characterized by blood hemoglobin (Hb) levels below the World Health Organization's (WHO) normal limit, remains a significant health concern. Date fruit (Phoenix dactylifera L.) stands out as an herbal plant boasting the highest iron content at 13.7 mg, suggesting its potential as an anti-anemia agent. This study aimed to explore the anti-anemia potential of active compounds in date fruit using average linkage clustering and validated using molecular docking. Compounds from dates were gathered via GC-MS analysis and online databases, totaling 145 compounds—50 from GC-MS and 95 from Knapsack and Dr. Duke databases. Additionally, 5 lead compounds served as positive controls for comparison. SwissADME online servers assessed the compounds' properties, serving as materials for the clustering method. The average linkage clustering method was employed, yielding an excellent dendrogram with a cophenetic correlation of 0.711. Notably, a total of 17 date fruit compounds are in the same cluster as the lead compounds. Molecular docking revealed 4 date palm fruit-derived compounds as potential PHD enzyme inhibitors, promising for anemia treatment. In conclusion, the average linkage clustering method and validation using molecular docking approaches highlight date fruit's potential as an alternative anemia treatment, showcasing the significance of interdisciplinary methodologies in drug discovery.