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πΌπ ππππππ profiling of new 1,2,3,4-tetrahydropyrimidine derivatives linked to hydroxamate moiety by various aromatic linkers as hdacs inhibitors
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ΩΩΫΨ³ΩΨ―Ω
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alwash ameer h. ,saad yaseen yahya ,najumuldeen zeyad ,khaleel ibrahim nihad
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Ω
ΩΨ¨ΨΉ
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advanced journal of chemistry-section a - 2025 - Ψ―ΩΨ±Ω : 8 - Ψ΄Ω
Ψ§Ψ±Ω : 7 - Ψ΅ΩΨΩ:1201 -1223
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ΪΪ©ΫΨ―Ω
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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 (cπΌ) showed a significant rmsd value of 0.90 Γ₯ 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 Γ₯, suggesting a low chance of compound escape from the target pocket with no fluctuation.
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Ϊ©ΩΫΨ―ΩΨ§ΪΩ
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4-tetrahydropyrimidine ,biginelli reaction ,hdac enzyme ,adme study
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Ψ’Ψ―Ψ±Ψ³
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al-bayan university, college of pharmacy, department of pharmaceutical chemistry, iraq, tikrita university, college of pharmacy, department of pharmaceutical chemistry, iraq, al-bayan university, college of pharmacy, department of pharmaceutical chemistry, iraq, diyala university, college of sciences, department of chemistry, iraq
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ΩΎΨ³Ψͺ Ψ§ΩΪ©ΨͺΨ±ΩΩΫΪ©Ϋ
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nihadkhaleel6@gmail.com
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Authors
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