Molecular Docking of bioactive compounds from Blumea spp. against EGFR as anticancer target
Year: 2024
Type: article
Abstract: : In the present study the extract of Blumea species in ethanol was assessed by analysis with high resolution liquid chromatography mass spectrometry (HRLCMS/MS) it shows many bioactive compounds, this study highlights presence of Physalin G, Harderophyrin, Euphornin and many more compounds. Network pharmacology approach was used find out potential activities. SAR was performed by online tool PASS for screening of activity such as anticancer, antineoplastic or anti-inflammatory which can be used for analysis. By using different tools and software information related to potential activity was collected, various servers like RCSB-PDB, PubChem, protein plus server, PyMol, PyRx, Discovery studio visualiser, UCSF Chimera was used. In this study, EGFR was used as target with PDB ID (5xdk) with 8jc ligands and the binding affinity was for 5xdk target and ligands reported the highest binding affinity for 5xdk with 8JC -8.8, 5xdk with Euphornin -7.8, 5xdk with Harderoporphyrin -8.6 and 5xdk with Physalin g -8.8.
Authors: Ummehani, Razvi, Nas, Ashgan Abdulmanan Ameen, Haribhau, Kamble Laxmikant
Institution: Swami Ramanand Teerth Marathwada University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6949374228
FWCI:
Cites:
Cited by:
Related to: