Structure-Based Designing, Solvent Less Synthesis of 1,2,3,4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach
oleh: Uzma Arshad, Sibtain Ahmed, Nusrat Shafiq, Zaheer Ahmad, Aqsa Hassan, Naseem Akhtar, Shagufta Parveen, Tahir Mehmood
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2021-07-01 |
Deskripsi
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 CuCl<sub>2</sub>ยท2H<sub>2</sub>O 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 <b>5c</b>, <b>5g</b> and <b>5e</b> could serve as lead compounds, having low IC<sub>50</sub> and high binding affinity.