Molecular docking study of active phytocompounds from the methanolic leaf extract of vitex negundo against cyclooxygenase-2


  • Deepa Murugesan Department of Biotechnology, Anna University, Regional center, Coimbatore, Tamil Nadu 640 047
  • Renuka Devi Ponnusamy Department of Biotechnology, Anna University, Regional center, Coimbatore, Tamil Nadu 640 047
  • Dhanalakshmi Karur Gopalan Department of Biotechnology, Anna University, Regional center, Coimbatore, Tamil Nadu 640 047



Phytocompounds, Cyclooxygenase, COX-2, Docking studies,


The aim of the study is to identify the phytocompounds with anti-inflammatory properties from the methanolic leaf extract of Vitex negundo and also to find the inhibitors of cyclooxygenase-2 (COX-2) enzyme through molecular docking. GC-MS was performed for the methanolic leaf extract of V. negundo. Various phenolic phytocompounds were identified through GC-MS. This Study has illustrated the binding of four biologically active compounds from the methanolic extract of V. negundo against the inflammation associated target COX-2 enzymes. The binding energy is evaluated through docking studies of the ligand with the target protein 6COX_A. These Phytochemical compounds have a good docking score and glide energy. Based on the results, binding energy was compared with the known COX-2 inhibitory compounds namely aspirin and ibuprofen. It is understood that these phytochemical compounds can be considered as strong inhibitors for COX-2 and possess potential medicinal values with anti-inflammatory properties.


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How to Cite

Murugesan, D., R. D. Ponnusamy, and D. Karur Gopalan. “Molecular Docking Study of Active Phytocompounds from the Methanolic Leaf Extract of Vitex Negundo Against Cyclooxygenase-2”. Bangladesh Journal of Pharmacology, vol. 9, no. 2, Mar. 2014, pp. 146-53, doi:10.3329/bjp.v9i2.17543.



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