Glucokinase (GK) regulates glucose output and uptake in the liver, as well as insulin release in the pancreas, to maintain glucose homeostasis. In numerous preclinical and clinical studies, allosteric activators of human Glucokinase activators possess activities related to lowering of blood glucose levels. This analysis was aimed to ascertain persuasive Glucokinase activators amongst the 15 selected phytochemicals using molecular docking and molecular dynamic simulation studies. The docking studies with Glucokinase disclosed that among 15 phytochemicals, Rutin and Rosmarinic acid had the best docking scores of -13.92 and -10.59 kcal/mol, and prime MM-GBSA analysis showed free binding energies of -85.016 and -69.865 kcal/mol, respectively. Additionally, top-scoring phytochemicals were subjected to molecular dynamics. These studies exhibited that the molecules stayed moderately stable at the allosteric site of the Glucokinase enzyme. These findings suggest that the identified phytochemicals could be potential lead compounds for developing novel Glucokinase activators. Furthermore, studies are needed to validate their efficacy and safety as therapeutic agents for diabetes.