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2018 | 110 | 42-55
Article title

Study of molecular docking to detect antihypertensive phytochemicals of Oxalis corniculata Linn. against angiotensin converting enzyme

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The locally available medicinal plant, Oxalis corniculata Linn. is a common weed and used by villagers to prevent several diseases. The objective of the present study was to detect receptor-ligand binding energy and interaction through molecular docking for phytocompounds established in O. corniculata against angiotensin converting enzyme (ACE) (PDB ID: 1O86). Molecular docking was performed by using PyRx (Version 0.8) for the structure-based virtual screening and visualized the interaction in the MGL tool (Version 1.5.6). Among 16 phytochemicals and 4 antihypertensive synthetic drugs, highest binding energy value (Kcal/mol) was obtained in Apigenin (-8.9) compared to other four drugs such as Lisinopril (-7.7), Temocapril (-7.6), Enalapril (-7.5) and Captopril (-5.7). The binding interaction of target protein with this phytocompound found binding at active site may be showed as competitive inhibitor. In conclusion, phytoligand Apigenin can be a suitable lead compound for antihypertensive agent and an alternative of synthetic drug as per binding energy value and molecular interaction. It is suggesting further pharmacological and toxicological assay with this phytoligand after extraction from O. corniculata to validate the present results of computational screening.
Physical description
  • Radhanath Homeo Hall, Rupdaypur, Panskura, Purba Medinipur, West Bengal, India
  • Department of Botany, Serampore College, Serampore, University of Calcutta, William Carey Road Hooghly, West Bengal – 712201, India
  • Radhanath Homeo Hall, Rupdaypur, Panskura, Purba Medinipur, West Bengal, India
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