| Autor: |
Mani, Pasupathi, Murugan, Rajarajan, Kasi, Venkatesan, M, Arockiadoss, Namasivayam, Santhi |
| Předmět: |
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| Zdroj: |
Polycyclic Aromatic Compounds; 2024, Vol. 44 Issue 2, p1095-1108, 14p |
| Abstrakt: |
In the current research, a new therapeutically active ethyl-4-(2,4-methoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-thioxopyrimidine-5-carboxylate (DMPC) prepared by the Biginelli reaction was found to possess effective antioxidant and thrombolytic activities. The geometry of the DMPC was confirmed by the single crystal X-ray diffraction analysis and DFT studies carried out by B3LYP6-311++G (d,p) method and the results have been compared with the actual values. The Mulliken charge distribution, molecular electrostatic potential (MEP) surface, HOMO and LUMO of the DMPC were calculated by victimization a similar level theory. NLO of the DMPC was studied from the optimized geometry. The drug receptor interactions of the molecule were studied by molecular docking using auto dock 4.2. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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