Article: An in-silico approach for the identification of potential anticancer phytochemicals from Simarouba glauca against the human epidermal growth factor receptor 2 protein Journal: International Journal of Environmental Technology and Management (IJETM) 2022 Vol.25 No.3 pp.180 - 192 Abstract: In-silico docking of 38 phytocompounds of Simarouba glauca (S. glauca) against the HER2 protein was carried out for evaluating its binding affinities. From the docking analysis, the ligands which has novel inhibitor properties had been found out, they were, scopoletin with the highest binding energy -63.8542 showing three H-bonds with an active site, followed by canthin-6-one-dimethoxy with a binding affinity of -33.2519 and three H-bond interactions and fraxidin with a binding affinity of -18.1425 and two H-bond interactions. The property of these phytocompounds was analysed based on Lipinski's filter and ADMET analysis. These phytocompounds show better ADME and satisfied Lipinski's parameters. The result obtained from this research work strengthens the importance of natural compounds as a potential inhibitor for HER2 overexpression. The complex obtained was subjected to a dynamic simulation of 30 ns using the free software NAMD. For further validation, the research work can be subjected to in-vivo studies. Inderscience Publishers - linking academia, business and industry through research

Title: An in-silico approach for the identification of potential anticancer phytochemicals from Simarouba glauca against the human epidermal growth factor receptor 2 protein

Authors: S.S. Gayathri; Shahanas Naisam; Nidhin Sreekumar

Addresses: Department of Computational Biology and Bioinformatics, University of Kerala, Trivandrum, Kerala, 695581, India; Accubits Invent Pvt. Ltd., The Pirates Square, Kulathoor, Trivandrum, Kerala, 695004, India ' Accubits Invent Pvt. Ltd., The Pirates Square, Kulathoor, Trivandrum, Kerala, 695004, India ' Accubits Invent Pvt. Ltd., The Pirates Square, Kulathoor, Trivandrum, Kerala, 695004, India

Abstract: In-silico docking of 38 phytocompounds of Simarouba glauca (S. glauca) against the HER2 protein was carried out for evaluating its binding affinities. From the docking analysis, the ligands which has novel inhibitor properties had been found out, they were, scopoletin with the highest binding energy -63.8542 showing three H-bonds with an active site, followed by canthin-6-one-dimethoxy with a binding affinity of -33.2519 and three H-bond interactions and fraxidin with a binding affinity of -18.1425 and two H-bond interactions. The property of these phytocompounds was analysed based on Lipinski's filter and ADMET analysis. These phytocompounds show better ADME and satisfied Lipinski's parameters. The result obtained from this research work strengthens the importance of natural compounds as a potential inhibitor for HER2 overexpression. The complex obtained was subjected to a dynamic simulation of 30 ns using the free software NAMD. For further validation, the research work can be subjected to in-vivo studies.

Keywords: Simarouba glauca; human epidermal growth factor receptor 2; HER2; ADME properties; breast cancer.

DOI: 10.1504/IJETM.2022.122635

International Journal of Environmental Technology and Management, 2022 Vol.25 No.3, pp.180 - 192

Received: 09 Jan 2021
Accepted: 18 Mar 2021
Published online: 04 May 2022 *

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Title: An in-silico approach for the identification of potential anticancer phytochemicals from Simarouba glauca against the human epidermal growth factor receptor 2 protein

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