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

ABSTRACT: 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.

SUBMITTER: Teuku Husni TR

PROVIDER: S-EPMC10026325 | biostudies-literature | 2023 Jan-Mar

REPOSITORIES: biostudies-literature

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

Teuku Husni T R TR Darmawi Darmawi D Azwar Azwar A Jamil Kurnia Fitri KF

Journal of advanced pharmaceutical technology & research 20230120 1

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 s ...[more]

PMID: 36950458

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Project description:The evolution of increased competitive ability (EICA) hypothesis states that, when introduced in a novel habitat, invasive species may reallocate resources from costly quantitative defense mechanisms against enemies to dispersal and reproduction; meanwhile, the refinement of EICA suggests that concentrations of toxins used for qualitative defense against generalist herbivores may increase. Previous studies considered that only few genotypes were introduced to the new range, whereas most studies to test the EICA (or the refinement of EICA) hypotheses did not consider founder effects.In this study, genetic and phenotypic data of Chromolaena odorata populations sampled across native and introduced ranges were combined to investigate the role of postintroduction evolution in the successful invasion of C. odorata.Compared with native populations, the introduced populations exhibited lower levels of genetic diversity. Moreover, different founder effects events were interpreted as the main cause of the genetic structure observed in introduced ranges. Three Florida, two Trinidad, and two Puerto Rico populations may have been the sources of the invasive C. odorata in Asia.When in free of competition conditions, C. odorata plants from introduced ranges perform better than those from native ranges at high nutrient supply but not at low nutrient level. The differences in performance due to competition were significantly greater for C. odorata plants from the native range than those from the introduced range at both nutrient levels. Moreover, the differences in performance by competition were significantly greater for putative source populations than for invasive populations.Quantities of three types of secondary compounds in leaves of invasive C. odorata populations were significantly higher than those in putative source populations. These results provide more accurate evidence that the competitive ability of the introduced C. odorata is increased with postintroduction evolution.

Dataset Information

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

Publications

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

Similar Datasets

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