IN SILICO EVALUATION OF THE INTERACTION OF AZETIDINE,1,2 DIMEHTY(SOLCITINIB) WITH HISTONE DEACETYLASE-1 AND 1H-PYRAZOL-4-AMINE(CRIZOTINIB) WITH HISTONE DEACETYLASE-2

ABSTRACT The in-silico evaluation of the interactions between Azetidine, 1,2-dimethyl (Solcitinib) and 1H-pyrazol-4-amine (Crizotinib) with Histone deacetylase-1 (HDAC1) and Histone deacetylase-2 (HDAC2) is a promising area of research, particularly in the context of sickle cell disease (SCD).From the multiple screening analysis, the following compounds Azetidine, 1, 2 – dimethyl (CID_ 11626560) and 1H - pyrazol 4 – amine (CID_ 44603362), showed the lowest docking scores (highest binding affinity scores) of -7.3 and-7.4 respectively against PDB 4BKX and 4LXZ. This virtual screening based on binding energy gave us a vivid idea of the best ligands having the highest affinity for PDB 4BKX and 4LXZ.Overall, the present study and post docking analyses revealed potential drug candidate compounds not commonly reported in the screening of Terminalia cattapa. The compounds showed superior binding affinity and bond strength compared to the standard hydroxyurea and are therefore potentially more efficacious. Their pure forms need to be synthesized and tested in invivo studies to validate their efficacy and safety in sickle cell disease.