𝐼𝑛 𝑆𝑖𝑙𝑖𝑐𝑜 Profiling of New ۱,۲,۳,۴-Tetrahydropyrimidine Derivatives Linked to Hydroxamate Moiety by Various Aromatic Linkers as HDACs Inhibitors

A ۱۰۰-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-۲ target site. The apoprotein (C𝛼) showed a significant RMSD value of ۰.۹۰ 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 ۱.۶ Å, suggesting a low chance of compound escape from the target pocket with no fluctuation.

کلیدواژه ها:

۱ ، ۲ ، ۳ ، ۴-Tetrahydropyrimidine ، Biginelli reaction ، HDAC enzyme ، ADME study