Screening and Docking Studies of 266 Compounds (original) (raw)

Various proteins play important roles in hypertension and a number of plants have been tested for their efficacy in modulating hypertension. Angiotensin 1-converting enzyme, renin and extracellular regulated kinase 2(ERK2) proteins, respectively, has major role in hypertension and therefore protein ligand interaction studies were performed on 266 compounds from different parts of 7 plants (Allium sativum, Coriandrum sativum, Dacus carota, Murrayya koneigii, Eucalyptus globus, Calendula officinalis and Lycopersicon esculentum). Analysis was conducted using GOLD (Genetic Optimisation for Ligand Docking) software as docking program and the molecules drawn in ISIS Draw software are energy minimized using cosmic optimize 3D module of Tsar (Tools for structure activity relationships) software. Before docking plant compounds, software validation was performed and found that all co-crystallized ligands are within 2.0 A°. Further, docking and re-scoring of 266 compounds with GOLD, Molegro an...

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