Structure-Based Designing, Solvent Less Synthesis of 1,2,3,4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach

Molecules

Shagufta Parveen¹  Aqsa Hassan¹  Uzma Arshad¹  Nusrat Shafiq¹  Naseem Akhtar²  Zaheer Ahmad³  Tahir Mehmood⁴  Sibtain Ahmed⁵ 

[1] Department of Chemistry, Government College Women University Faisalabad, Faisalabad 38000, Pakistan;Department of Chemistry, Government Sadiq College Women University, Bahawalpur 63000, Pakistan;Department of Chemistry, University of Wah, Rawalpindi 47000, Pakistan;Institute of Biochemistry and Biotechnology, University of Veterinary and Animal Sciences, Lahore 54000, Pakistan;Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA 92093, USA;

关键词: pyrimidine;    solvent less;    in silico;    in vitro;    QSAR;    DFT;   

DOI  :  10.3390/molecules26154424

来源: DOAJ

【 摘 要 】

Objective: In this study, small molecules possessing tetrahydropyrimidine derivatives have been synthesized having halogenated benzyl derivatives and carboxylate linkage. As previously reported, FDA approved halogenated pyrimidine derivatives prompted us to synthesize novel compounds in order to evaluate their biological potential. Methodology: Eight pyrimidine derivatives have been synthesized from ethyl acetoacetate, secondary amine, aromatic benzaldehyde by adding catalytic amount of CuCl₂·2H₂O via solvent less Grindstone multicomponent reagent method. Molecular structure reactivity and virtual screening were performed to check their biological efficacy as an anti-oxidant, anti-cancer and anti-diabetic agent. These studies were supported by in vitro analysis and QSAR studies. Results: After combined experimental and virtual screening 5c, 5g and 5e could serve as lead compounds, having low IC₅₀ and high binding affinity.

【 授权许可】

Unknown