Network Pharmacology, Molecular Docking and Molecular Dynamics Studies to Predict the Molecular Targets and Mechanisms of Action of <i>Melissa officinalis</i> Phytoconstituents in Type-2 Diabetes Mellitus.

ABSTRACT: Network pharmacology, molecular docking, and molecular dynamics (MD) studies were used to investigate the molecular targets and mechanisms of action of Melissa officinalis phytoconstituents in type-2 diabetes mellitus (T2DM). SciFinder was used to retrieve previously known phytoconstituents from M. officinalis aerial parts. Targets related to these compounds were predicted using the Swiss TargetPrediction, SEA (similarity ensemble approach) and BindingDB databases, and were intersected with T2DM-relevant targets from public databases. Networks were constructed using the STRING online tool and Cytoscape (v.3.9.1) software. Gene ontology/KEGG pathway analysis was performed using DAVID and SHINEGO 0.77. Molecular docking used the MOE suite. MD simulations were conducted for 100

SUBMITTER: Ononamadu CJ 

PROVIDER: S-EPMC12473937 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature