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Year : 2023  |  Volume : 8  |  Issue : 1  |  Page : 55-64

Similarity and docking analysis of bioactive compounds from Adansonia digitata L. against vascular endothelial growth factor receptor—An in silico approach

Department of Pharmaceutical Chemistry, IPGT & RA, Gujarat Ayurved University, Jamnagar, Gujarat, India

Correspondence Address:
Dr. Shikha Sharma
Department of Pharmaceutical Chemistry, ITRA, Gujarat Ayurved University, Jamnagar 361008, Gujarat
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Source of Support: None, Conflict of Interest: None

DOI: 10.4103/jdras.jdras_60_21

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BACKGROUND: The development of novel anticancer medications has been the most pressing necessity in recent years because cancer is one of the leading causes of death worldwide. For more than 50 years, natural remedies have been acknowledged as powerful in the fight against many illnesses, including cancer. So in the current study, different similarity-based approaches were used to discover whether the bioactive present in Adansonia digitata has anticancer potential through similarity analysis and in silico docking study. METHODS: The chemotype similarity searching was done using KNIME using Tanimoto and dice (substructure) similarity measures against the molecules present in the CHEMBEL database having activity on the HepG2 cell line. After that, docking was performed against vascular endothelial growth factor receptor 2, which is responsible for hepatic cancer, using Pyrx AutoDock wizard with MGL tools 1.5.6 by using a genetic algorithm, and visualization was done using UCSF chimera. RESULTS: The study has shown that the bioactives present in Adansonia digitata have similarity with the anticancer molecules having activity against the HepG2 cell lines and the docking study revealed that the binding energy ranges from -0.72 to -10.32 (Kcal/mol). Smaller binding energies represent the stronger interaction of the molecules. CONCLUSION: Adansonia digitata has bioactives that may be an effective inhibitor against the vascular endothelial growth factor receptor 2 and may possess anticancer properties.

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