Bioactive phytoconstituents of ethanolic extract from Chromolaena odorata leaves interact with vascular endothelial growth factor and cyclooxygenase-2: A molecular docking study

TR Teuku Husni; Darmawi Darmawi; Azwar Azwar; Kurnia Fitri Jamil

doi:10.4103/japtr.japtr_520_22

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ORIGINAL ARTICLE

Year : 2023 | Volume : 14 | Issue : 1 | Page : 29-33

Bioactive phytoconstituents of ethanolic extract from Chromolaena odorata leaves interact with vascular endothelial growth factor and cyclooxygenase-2: A molecular docking study

TR Teuku Husni¹, Darmawi Darmawi², Azwar Azwar³, Kurnia Fitri Jamil⁴
¹ Graduate School of Mathematics and Applied Sciences, Banda Aceh, Indonesia
² Laboratory of Microbiology, Faculty of Veterinary Medicine, Banda Aceh, Indonesia
³ Departement of Ear, Nose, Throat, Head and Neck Surgery, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia
⁴ Departement of Internal Medicine, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia

Correspondence Address:
Prof. Kurnia Fitri Jamil
Department of Internal Medicine, Faculty of Medicine, Universitas Syiah Kuala, Jl. T. Abe, Darussalam, Banda Aceh, Aceh - 23111
Indonesia

Source of Support: None, Conflict of Interest: None

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DOI: 10.4103/japtr.japtr_520_22

Chromolaena odorata is an invasive plant with a broad spectrum of medicinal properties, including wound healing. This study aimed to evaluate the interaction of the already identified bioactive phytoconstituents from ethanolic extracts of C. odorata leaves with two angiogenesis-related proteins – vascular endothelial growth factor (VEGF) and cyclooxygenase-2 (COX-2) in silico. A molecular docking protocol was performed on AutoDock Vina employing the molecular structure of VEGF (3HNG) and COX-2 (3LN1) downloaded from the Protein Data Bank. The results reveal that most of the phytoconstituents possess strong binding affinity, where β-tocopherol and squalene have the highest values. In conclusion, it is highly possible that the phytoconstituents of C. odorata from the ethanolic leaf extract perform an interaction with VEGF and COX-2 and affect their activities.

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