Oxazinethione derivatives as a precursor to pyrazolone and pyrimidine derivatives: Synthesis, biological activities, molecular modeling, adme, and molecular dynamics studies

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dc.contributor.authorShahbaaz, Mohd
dc.contributor.authorAbdellattif, Magda H
dc.contributor.authorArief, M.M.H.
dc.contributor.authorHussien, M.A.
dc.date.accessioned2021-10-04T07:13:06Z
dc.date.available2021-10-04T07:13:06Z
dc.date.issued2021
dc.descriptionThe authors thank Taif University Researchers, supporting project number TURSP-2020/91, Taif University, Taif, Saudi Arabia.en_US
dc.description.abstractIn 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.en_US
dc.description.sponsorshipTaif University Researchers: TURSP-2020/91 Taif Universityen_US
dc.identifier.citationMagda 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/molecules26185482en_US
dc.identifier.issn14203049
dc.identifier.uri10.3390/molecules26185482
dc.identifier.urihttp://hdl.handle.net/10566/6859
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.subjectADMEen_US
dc.subjectMolecular dockingen_US
dc.subjectOne -pot synthesisen_US
dc.subjectOxazinesen_US
dc.subjectPyrazoleen_US
dc.subjectPyrimidineen_US
dc.subjectAnticanceren_US
dc.subjectAntibacterialen_US
dc.titleOxazinethione derivatives as a precursor to pyrazolone and pyrimidine derivatives: Synthesis, biological activities, molecular modeling, adme, and molecular dynamics studiesen_US
dc.typeArticleen_US

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