METHODS: Pharmacophore features were modelled using LigandScout 4.3 and validated through the area under curve (AUC), enrichment factor (EF) and Guner-Henry (GH) scores. Molecular docking was employed for virtual screening against modelled human 5HT1A homology receptor, molecular dynamics simulations and ADMET predictions.

RESULTS: The adopted pharmacophore possesses AUC, EF and GH scores of 0.7, 30.9 and 0.6 respectively, thus validated and used for molecular database screening. The modelled 5-HT1A homology receptor, validated using RCSB structure validation protocols, was employed for molecular docking and dynamics simulations. From the IBScreen database, the ligands, STOCK6S-36853, STOCK7S-36094, STOCK3S-94557, STOCK7S-28769 and STOCK5S-36248 interacted more strongly against the 5-HT1A receptor with docking scores of -8.735, -8.677, -8.140, -7.911 and -7.710 kcal/mol, and binding free energy of -29.72, -38.87, -29.85, -7.65 and -34.71 kcal/mol respectively, compared to fluoxetine and trazodone (positive controls) while albendazole and metformin (negative controls) scored least. They demonstrated good stability, satisfy the BDDCS RO5 and thus, are identified as potent SARIs.