Docking-Based Computational Analysis of Guava (Psidium guajava) Leaves Derived Bioactive Compounds as Coagulation Factor IXa Inhibitor

Thrombotic disorders pose a global health threat, emphasizing the urgent need for effective management strategies. This study explores the potential of bioactive compounds from guava leaves in inhibiting coagulation factor IXa (CFIXa) using in-silico methods. Using GC-MS, bioactive compounds were identified from guava leaf extracts obtained through ethanol maceration. Pharmacokinetic properties were elucidated using SwissADME. Molecular docking with AutoDock Vina investigated interactions with CFIXa. CFIXa were modeled with pysimm/LAMMPS and analyzed with CastP for active site identification. The setup with higher solvent concentration and lower surface area yielded the highest percent yield (78.541 g, 39.27%). Among 28 identified bioactive compounds, predominantly terpenoids, only seven exhibited suitable pharmacokinetic properties for oral ingestion and drug development. Docking analysis revealed favorable binding of these compounds to CFIXa (-7.6 : -5.3). This study has shown inhibition of coagulation factor IXa, bridging the ambiguity surrounding the effect of guava leaves in hemostasis. These findings also reveal that guava leaf extract harbors bioactive compounds with potential as coagulation pathway inhibitors, promising novel avenues for thrombotic disorder management.