Molecular Docking and Dynamics Data of Guava (Psidium guajava) Leaf Compounds Targeting Coagulation Factor Xa

This dataset contains molecular docking and molecular dynamics (MD) simulation data of selected bioactive compounds from Psidium guajava (guava) leaves targeting human coagulation Factor Xa (FXa), a key serine protease in the blood coagulation cascade and a validated target for anticoagulant drug discovery. Bioactive compounds were initially identified from guava leaf extract (via GC-MS, not included here) and selected based on favorable drug-likeness properties. Molecular docking was conducted using AutoDock Vina to predict binding affinities and interaction modes with FXa. The top-scoring compounds were then subjected to GROMACS-based MD simulations to evaluate the structural stability and dynamic behavior of the ligand–protein complexes under physiological conditions. This dataset includes: Prepared 3D ligand and FXa structure files (PDBQT, GRO, TOP) AutoDock Vina configuration and docking result files MD simulation input files and production run trajectories Analysis results including RMSD, RMSF, hydrogen bonding, and interaction summaries This data is intended for researchers interested in natural product-based anticoagulants and computational modeling of FXa inhibition.