MOLECULAR DOCKING AND ADMET ANALYSIS OF PHYLLANTHUS EMBLICA PLANT CONSTITUENTS WITH MULTIPLE PHARMACOLOGICAL ACTIVITIES
A. Zechariah Jebakumar
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
Hassan S. Nondo
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
Siju K. George
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
G.Manoj
Dept of Pharmacology, C.L. Baid Metha College of Pharmacy, Thoraipakkam, Chennai - 600096, India
Phyllanthus emblica, commonly known as Amla or Indian gooseberry, is an important medicinal plant widely recognized for its diverse pharmacological properties. It belongs to the family Phyllanthaceae and has traditionally been used in various systems of medicine for the management of several health disorders. The present study was carried out to investigate the molecular docking potential of selected phytoconstituents of P. emblica against multiple therapeutic targets. Important phytoconstituents, including Gallic acid, Ellagic acid, Ascorbic acid, Quercetin, Catechol, D-glucose, Inositol, and other selected bioactive compounds, were evaluated for their binding affinity and molecular interactions with target proteins associated with different pharmacological activities. The target proteins were obtained from the RCSB Protein Data Bank and prepared using appropriate molecular modelling software. Molecular docking was performed using Auto Dock, and the interactions were evaluated based on binding energy, inhibition constant, and amino acid residue interactions. Lower negative binding energy and favourable molecular interactions were considered indicators of stronger predicted binding affinity. The selected phytoconstituents demonstrated varying degrees of interaction with different therapeutic targets, suggesting their potential contribution to the antioxidant, anti-inflammatory, antidiabetic, cardioprotective, hepatoprotective, and other pharmacological activities of P. emblica. Overall, the findings suggest that the bioactive constituents of Phyllanthus emblica may interact favourably with multiple molecular targets and could serve as potential lead molecules for further drug discovery research. However, molecular docking provides only computational predictions; therefore, further in-vitro, in-vivo, and experimental studies are required to validate their pharmacological activity and safety
16 , 2 , 2026
45 - 61