Identification of Bioactive Compounds by GC-MS of Nelumbo Nucifera Leaf Extract and Virtual Screening of EGFR/ VEGFR2 Dual Inhibitors

Veerabhuvaneshwari Veerichetty^* , Iswaryalakshmi Saravanabavan and Aarushi Pradeep

Department of Biotechnology, Kumaraguru College of Technology, Coimbatore, India

Corresponding Author E-mail: veerabhuvaneshwari.v.bt@kct.ac.in

DOI : http://dx.doi.org/10.13005/bbra/3267

ABSTRACT: Background: Epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor 2 (VEGFR2) play a pivotal role in cancer progression and melanoma resistance. Several pharmacophore screening studies have been done on dual tyrosine kinases inhibition of EGFR and VEGFR2 for anticancer application. Objective: This study seeks to conduct virtual screening of bioactive compounds derived from Nelumbo nucifera leaf extract, with the goal of identifying potential compounds capable of dual inhibition against EGFR and VEGFR2. Methods: Extracted from Nelumbo nucifera, bioactive compounds were identified through GC-MS-MS spectroscopy. In silico molecular docking was carried out using AutoDock Vina, and the structures were visualized using PyMol and Biovia Discovery Studio software. The docking validation was conducted using DINC and included reference drug standards. Results: Fifteen anti-carcinogenic molecules explored via GC-MS analysis of Nelumbo Nucifera extract showed dual EGFR/VEGFR inhibition with cutoff energy for inhibition activity greater than -5kcal/mol. Docking is validated and RMSD values were computed. The results represent Nelumbo nucifera extract has a promising dual tyrosine kinases inhibitor of EGFR and VEGFR2. Hence, 70% of Bioactive compounds of Nelumbo nucifera leaf extract have various medicinal properties like antioxidant, anti-inflammatory and antitumor. Thus, these identified 15 bioactive compounds can overcome chemoresistance observed by BRAF inhibitors in melanoma and will be proved through further in vitro studies. Conclusion: In conclusion, the study identified that bioactive compounds present in the Nelumbo nucifera leaf extract as potential inhibitor of EGFR and VEGFR2 and have anticancer therapeutic potential. This combined inhibition of EGFR and VEGFR2 suppresses tumor growth and angiogenesis. EGFR activation and overexpression causes resistance to BRAF Inhibitors like vemurafenib in melanoma and VEGFR2 promotes angiogenesis and metastasis of melanoma, hence combined suppresion will be an effective anti-cancer therapy.

KEYWORDS: AutoDock vina; Biovia Discovery Studio; EGFR; GC-MS; Nelumbo nucifera; PyMol; VEGFR2

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