Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach

Abstract

The safest and most effective sources of medications are natural and traditional medicines derived from plants and herbs. In Western India, various parts of the Dalbergia sissoo plant, which belongs to the Fabaceae family, have been traditionally used to treat different types of cancer by the local tribes. However, this claim has not been scientifically proven yet. Thus, the purpose of this study was to examine the antioxidant (2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity) and anticancer effects of different plant extracts from Dalbergia sissoo bark, root, and branch on six different cancer cell lines (K562, PC3, A431, A549, NCIH 460, and HEK 293 T) using in vitro cell viability and cytotoxicity assays. The study also involved in silico docking, MD simulation, and ADME studies of previously reported bioactive compounds from the same parts of the plant to confirm their bioactivity. The DPPH radical scavenging experiment findings showed that the methanol: water extract of the bark had a more significant antioxidant activity IC₅₀ (45.63 ± 1.24 mg/mL). Furthermore, the extract prevented the growth of the A431, A549, and NCIH 460 cancer cell lines with the lowest IC₅₀ values of 15.37, 29.09, and 17.02 g/mL, respectively, demonstrating remarkable anticancer potential. Molecular docking and dynamic simulation studies revealed that Prunetin, Tectorigenin, and Prunetin 4'-O-Galactoside show efficient binding to the EGFR binding domain. This study suggests that tested hits may have antioxidant and anticancer agents and can be considered for future applications in the pharma sector.

Communicated by Ramaswamy H. Sarma

Keywords:

• Phytochemical extraction
• antioxidant
• in vitro anticancer activity
• molecular docking
• MD simulation
• ADMET studies

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors thank the Department of Chemistry, SV National Institute of Technology, India, and Natural Product and Green Chemistry Division, CSIR Central Salt & Marine Chemicals Research Institute, India, for providing all the facilities for the research work. CSIR-CIMAP, India, for providing facilities for anticancer evaluation.