Geometrical and thermodynamical stability of the adducts of the phytochemicals of Swertia chirayita (Roxb. Ex Fleming) with a protein of Plasmodium falciparum

The global economic burden of malaria is rising due to climate change, and the search for effective and specific drugs against it that are affordable has become essential. The phytochemicals with ethnobotanical values are relatively safer and are a viable option for their use as therapeutics. The chemical components of a plant, Swertia chirayita (Roxb. Ex Fleming), showed strong binding potential against the parasite membrane protein of Plasmodium falciparum (PDB ID: 5K8S), a causative agent of the disease, as determined from computational methods. The docking scores of the top two candidates, amarogentin and swertinin, were determined to be − 10.064 kcal/mol and − 9.904 kcal/mol, respectively, with the native ligand possessing a higher value of − 8.395 kcal/mol. The protein–ligand complexes formed by these top two ligands were geometrically and thermodynamically stable, as revealed by several parameters extracted from the molecular dynamics simulations. Especially, the smooth nature of ligand RMSD curves denoted the attainment of equilibrium and binding free energy changes; ΔGBFE < 0 predicted the sustained thermodynamical spontaneity of the complex formation reaction. The preliminary results suggest that the hit phytochemicals could inhibit the normal functioning of the target protein and are recommended for further experimental trials. The traditional knowledge of the plants with therapeutic values could be extended to modern medicines with molecular-level understanding and be used in the drug design process in a low-resource setting.