Журнал компьютерных наук и системной биологии

Screening and Docking Studies of 266 Compounds from 7 Plant Sources as Antihypertensive Agents

Abstract

Enireddy Vamsidhar, Galla Venkata Swamy, Sashikanth Chitti, P Ajay Babu, Galla Venkatasatyanarayana and Adidela Daveedu Raju

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 and eHiTS followed by rank-sum technique revealed high binding affinity of compound 27, from Allium sativum, with Angiotensin converting enzyme, 1UZE and Renin, 2IKO. The docked pose of compound 27 (Phytic acid) exactly fits into the active site region and the ligand formed more number of H-bond interactions than the co-crystallized ligand. The best compound that exhibited high binding affinity with 3ERK was molecule 23 (Stigmasterol) from Lycopersicon esculentum.