𝐼𝑛 𝑆𝑖𝑙𝑖𝑐𝑜 Profiling of New 1,2,3,4-Tetrahydropyrimidine Derivatives Linked to Hydroxamate Moiety by Various Aromatic Linkers as HDACs Inhibitors
نویسندگان
1 Department of Pharmaceutical Chemistry, College of Pharmacy, Tikrita University, Tikrita, Iraq
2 Department of Chemistry, College of Sciences, Diyala University, Ba’aqubah, Iraq
3 Department of Pharmaceutical Chemistry, College of Pharmacy, Al-Bayan University, Baghdad, Iraq
4 Department of Pharmaceutical Chemistry, College of Pharmacy, Al-Bayan University, Baghdad, Iraq
doi
10.48309/ajca.2025.469784.1612چکیده
A 100-ns MD simulation of the apo-protein and compound A protein complex was carried out using RMSD and RMSF evaluations to investigate the stability of the tested complex with regards to the HDAC-2 target site. The apoprotein (C𝛼) showed a significant RMSD value of 0.90 Å throughout the simulation period with no major fluctuation, showing the conformational stability of the apo-protein structure. In addition, the compound A/protein complex displayed stability during the simulation period with an RMSD value of 1.6 Å, suggesting a low chance of compound escape from the target pocket with no fluctuation.
