Oxazinethione derivatives as a precursor to pyrazolone and pyrimidine derivatives: Synthesis, biological activities, molecular modeling, adme, and molecular dynamics studies
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Date
2021
Journal Title
Journal ISSN
Volume Title
Publisher
MDPI
Abstract
In this study, we used oxazinethione as a perfect precursor to synthesize new pyrimidine and pyrazole derivatives with potent biological activities. Biological activities were determined for all compounds against A. flavus, E. coli, S. aureus, and F. moniliform. Compounds 3, 4a-b, and 5 exhibited higher activities toward A. flavus, E. coli, S. aureus, and F. moniliform; this was indicated through the MIC (minimum inhibitory concentration). At the same time, anticancer activities were determined through four cell lines, Ovcar-3, Hela, MCF-7, and LCC-MMk. The results obtained indicated that compound 5 was the most potent compound for both cell lines. Molecular docking was studied by the MOE (molecular operating environment). The in silico ADME of compounds 2 and 5 showed good pharmacokinetic properties. The present research strengthens the applicability of these compounds as encouraging anticancer and antibacterial drugs. Moreover, JAGUAR module MD simulations were carried out at about 100 ns. In addition, spectroscopic studies were carried out to establish the reactions of the synthesized structure derivatives. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
Description
The authors thank Taif University Researchers, supporting project number TURSP-2020/91, Taif University, Taif, Saudi Arabia.
Keywords
ADME, Molecular docking, One -pot synthesis, Oxazines, Pyrazole, Pyrimidine, Anticancer, Antibacterial
Citation
Magda H. Abdellattif, Mohd Shahbaaz, M. M. H. Arief, & Mostafa A. Hussien. (2021). Oxazinethione Derivatives as a Precursor to Pyrazolone and Pyrimidine Derivatives: Synthesis, Biological Activities, Molecular Modeling, ADME, and Molecular Dynamics Studies. Molecules (Basel, Switzerland), 26(18), 5482–. https://doi.org/10.3390/molecules26185482