Purpose <p><i>Aegle marmelos</i> (AM) is a well-known nutrient-rich sacred tree of India and is widely distributed in South Asia. Its fruit is edible and traditionally used as antidiarrheal, cardioprotective, antidiabetic, etc. AM fruit is reported to contain various compounds, such as coumarin, flavonoids, alkaloids, volatile matter, carbohydrates, etc. This study was aimed to evaluate 13 selected constituents of AM fruit for absorption, distribution, metabolism, excretion and toxicity (ADMET) profiling and molecular docking studies against chosen target proteins of anti-Alzheimer’s, antihypertensive, anti-inflammatory, anticancer and antidiabetic activity by employing in silico techniques.</p> Methods <p>ADMET profile of 13 chosen ligands was evaluated by using Deep-PK database. Various physicochemical properties and drug-likeness attributes were also assessed. Docking studies were conducted with human acetylcholinesterase (hAChE), human angiotensin converting enzyme (hACE), human cyclooxygenase-2 (hCOX-2), human vascular endothelial growth factor receptor 2 (hVEGFR2) and human dipeptidyl peptidase 4 (hDPP4) by using Autodock Vina tool on SwissDock server. Search tool for interactions of chemicals (STITCH) was utilized to evaluate the networking of ligand with human proteins.</p> Results <p>Absorption, distribution, metabolism, and excretion studies showed that all the ligands have a satisfactory performance. Most of the toxicity models showed non-toxic characteristics of selected ligands. Xanthoarnol and marmesine showed best binding affinity with proteins. Marmelosin (imperatorin), psoralen, scoparone, and xanthotoxin (8-methoxypsoralen) were most prominent ligands interacting with human proteins.</p> Conclusion <p>Current study provided a predictive understanding of selected Bael fruit constituents’ interactions against chosen proteins responsible for various diseases, representing a strong potential of selected compounds in life-threatening ailments.</p>