Molecular Docking and in Silico Studies on Ribulose-1,5-Bisphosphate Carboxylase Protein From Tecticornia Indica Possessing Anticancer Property, Inhibitory Function Against DHFR and Egfr

Objective: Tecticornia indica is a halophytic plant known for its remarkable tolerance to salinity, flooding, tidal conditions, and drought. Tecticornia indica (Willd.) subsp. indica, also referred to as Artrocnemum indica (Willd.) and Halosarcia indica (Willd.), is rich in vitamins, minerals, antioxidants, and bioactive compounds with notable antibacterial properties. In coastal regions, it is commonly consumed as a local vegetable. In this study, we employed DNA barcoding to accurately identify Tecticornia indica and explored its bioactive potential using in silico methods. Methods: Barcoding was used to confirm the identity of Tecticornia indica. The Ribulose-1,5-bisphosphate carboxylase (RuBisCO) protein sequence derived from this species was used to construct a three-dimensional model using Swiss-Model server. Molecular dynamics simulations were performed using GROMACS (Groningen Machine for Chemical Simulations) to analyze biomolecular interactions. Protein-protein docking was conducted with ClusPro server. We docked the RuBisCO protein with two cancer-related targets: Epidermal Growth Factor Receptor (EGFR) and Dihydrofolate Reductase (DHFR). As controls, we also docked Tamoxifen, an established anticancer agent, with both EGFR and DHFR. Results: Docking results revealed that the RuBisCO protein from Tecticornia indica exhibited favorable binding interactions with both EGFR and DHFR. Compared to Tamoxifen, RuBisCO demonstrated stronger binding affinities and more stable interactions, suggesting enhanced inhibitory potential. Conclusion: Our docking studies indicate that the RuBisCO protein from Tecticornia indica may possess superior inhibitory properties against EGFR and DHFR compared to Tamoxifen. These findings suggest that Tecticornia indica holds promise as a natural source of bioactive compounds for anticancer drug development.