Rosa indica Leaf Contains Molecules with Promising Antioxidant, Antimicrobial and Anticancer Effects in vitro with Strong Interaction with Human VEGFR2 in silico

Background: Plants-based compounds/biopharmaceuticals are found to be effective against multiple ailments due to their fewer side effects. Objectives: In this study, the antioxidant, antibacterial and cytotoxic properties and potential secondary metabolites of Rosa indica were evaluated. Materials and Methods: The extract of R. indica leaf was prepared and tested for in vitro Antioxidant and anti-cancer potential. Using HR LCMS QTOF analysis, a secondary metabolite fingerprint has been identified. The ADME properties of prospective molecules, as well as their molecular docking and molecular dynamics with VEGFR2, were investigated in silico. Results: The result showed that the extract had profound antioxidant activity and showed cytotoxicity against breast cancer cells (MDA-MB) and also showed significant antimicrobial activity against several human pathogens, especially S.aureus and K. pneumoniae. HR LCMS analysis revealed several secondary metabolites with significant bioactive potential. Among the several compounds identified, a few compounds showed strong ADME properties. Docking studies showed that Maritimetin and Santin had a stronger binding affinity for human VEGFR2 than the standard inhibitor. Santin, maritimetin and vitexin, subjected to MD simulations showed an RMSD value, which consistently remained within 4 Å for both protein and ligands reflecting the stability during drug interaction. Conclusion: According to the current research, R. indica has several bioactive substances that may be developed into medicinal agents.