ABSTRACT: FK506-binding protein 51 (FKBP51 or FKBP5) serves as a crucial stress modulator implicated in mental disorders, presenting a potential target for intervention. Inhibitors like SAFit2, rapamycin, and tacrolimus exhibit promising interactions with this protein. Despite these advances, challenges persist in diversifying FKBP5 ligands, prompting further exploration of interaction partners. Hence, this study aims to identify other potential ligands. Employing molecular docking, we generated complexes with various ligands (rapamycin, tacrolimus, SAFit2-Selective antagonist of FKBP51 by induced fit, ascomycin, pimecrolimus, rosavin, salidroside, curcumin, apigenin, uvaricin, ruscogenin, neoruscogenin, pumicalagin, castalagin, and grandinin). We identified the top 3 best ligands, of which ruscogen
