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Article

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

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Department of Chemistry, Government College Women University Faisalabad, Faisalabad 38000, Pakistan
2
Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA 92093, USA
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Department of Chemistry, University of Wah, Rawalpindi 47000, Pakistan
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Department of Chemistry, Government Sadiq College Women University, Bahawalpur 63000, Pakistan
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Institute of Biochemistry and Biotechnology, University of Veterinary and Animal Sciences, Lahore 54000, Pakistan
*
Authors to whom correspondence should be addressed.
Academic Editor: Farid Chemat
Molecules 2021, 26(15), 4424; https://doi.org/10.3390/molecules26154424
Received: 1 June 2021 / Revised: 2 July 2021 / Accepted: 18 July 2021 / Published: 22 July 2021
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. View Full-Text
Keywords: pyrimidine; solvent less; in silico; in vitro; QSAR; DFT; MTT; molecular docking pyrimidine; solvent less; in silico; in vitro; QSAR; DFT; MTT; molecular docking
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MDPI and ACS Style

Arshad, U.; Ahmed, S.; Shafiq, N.; Ahmad, Z.; Hassan, A.; Akhtar, N.; Parveen, S.; Mehmood, T. 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 2021, 26, 4424. https://doi.org/10.3390/molecules26154424

AMA Style

Arshad U, Ahmed S, Shafiq N, Ahmad Z, Hassan A, Akhtar N, Parveen S, Mehmood T. 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. 2021; 26(15):4424. https://doi.org/10.3390/molecules26154424

Chicago/Turabian Style

Arshad, Uzma, Sibtain Ahmed, Nusrat Shafiq, Zaheer Ahmad, Aqsa Hassan, Naseem Akhtar, Shagufta Parveen, and Tahir Mehmood. 2021. "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 26, no. 15: 4424. https://doi.org/10.3390/molecules26154424

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