A computational approach for screening of phytochemicals from Oxalis corniculata as promising anti-cancer candidates

Objectives. In silico techniques are a highly efficient, cost-effective, and rapid approach to identify potent herbal lead compounds with therapeutic potential against cancer. Phytochemicals are abundant in plants and may represent a promising cancer prevention and treatment approach. The plant species Oxalis corniculata has long been employed in traditional medicine to treat various diseases. Indeed, previous studies have demonstrated the anti-cancer properties of the crude extract obtained from this plant. However, further research is essential to elucidate precisely the underlying molecular mechanisms responsible for these activities. Methods. The study investigated the potential of bioactive compounds from O. corniculata to bind with different targets of anti-cancer drugs. Employing molecular docking and drug-likeness, 19 bioactive compounds from the plant were tested as potential anti-cancer leads. Compounds that exhibit both favorable drug-likeness and binding energies comparable to those of standard drugs like curcumin, doxorubicin, and paclitaxel were selected for further evaluation of their pharmacokinetic properties. Results and Conclusions. Among the 19 selected phytoconstituents of O. corniculata, compounds 15 and 16 exhibited the most effective binding energy (−8.68, −8.22 and −8.70, −8.22, −8.52 kcal/mol, respectively) with key cancer targets including Programmed death-ligand 1 (PDB: 7bea), B-Raf proto-oncogene, serine/threonine kinase (PDB: 8c7y) and poly (ADP-ribose) polymerase (PDB: 7kk4). Pharmacokinetic and toxicity analysis provided additional insights into the potential of these compounds as anti-cancer drugs. The computational analysis holds promise in accelerating the development of novel drug therapies aimed at treating various cancer types.