Design, Synthesis, In Silico and In Vitro Studies of Substituted 1, 2, 3, 4- Tetrahydro Pyrimidine Phosphorus Derivatives

Title:Design, Synthesis, In Silico and In Vitro Studies of Substituted 1, 2, 3, 4- Tetrahydro Pyrimidine Phosphorus Derivatives

Volume: 18 Issue: 9

Author(s): Kilaru Ravendra Babu, Yellapu Nanda Kumar, Aminedi Raghavendra, Venukadasula Phanindra, Golla Madhava, Nuchu Ravi, Matcha Bhaskar and Chamarthi Naga Raju

Affiliation:

Keywords: Phosphorylated tetrahydropyrimidines, dihydropyridines, molecular docking, in vitro antibacterial activity.

Abstract: Molecular docking studies of the designed two series (4a-l, 6a-l, 9 and 10) of novel substituted phosphorylated 1, 4-dihydropyridine and 1,2,3,4-tetrahydropyrimidine derivatives against the drug targets of DHFR from Bacillus cereus, LpxC from Pseudomonas aeruginosa, IDH from E. coli and MurB from Staphylococcus aureus were encouraged for their synthesis. These compounds were synthesized from substituted aromatic aldehydes, thiourea/urea and ethyl acetoacetate in the presence of polyphosphoric acid (PPA). These were further phosphorylated with diethyl (2-chloroethoxy) methyl phosphonate to get the desired products. In vitro anti-bacterial activity against the specified bacterial strains related to docked protein exhibited good inhibitory activity at different dose concentrations. Quantitative Structure Activity Relationship (QSAR) descriptors of the designed structures have demonstrated their satisfactory drug like properties. The results from Molecular Docking, QSAR descriptors and in vitro anti-bacterial activities led to the identification of safer and potential antibacterial agents of the title compounds screened. Compounds 4a, 4d, 4i, 6a, 6d, 9 and 10 were found to be potent antibacterial agents.

Cite this article as:

Babu Ravendra Kilaru, Kumar Nanda Yellapu, Raghavendra Aminedi, Phanindra Venukadasula, Madhava Golla, Ravi Nuchu, Bhaskar Matcha and Raju Naga Chamarthi, Design, Synthesis, In Silico and In Vitro Studies of Substituted 1, 2, 3, 4- Tetrahydro Pyrimidine Phosphorus Derivatives, Combinatorial Chemistry & High Throughput Screening 2015; 18 (9) . https://dx.doi.org/10.2174/1386207318666150525093659