Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor

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dc.contributor.authorOyebamiji AK
dc.contributor.authorAbdulsalami IO
dc.contributor.authorSemire B
dc.date.accessioned2022-07-27T19:26:27Z
dc.date.available2022-07-27T19:26:27Z
dc.date.issued2020
dc.descriptionData in Brief
dc.description.abstractSeries of anti- Staphylococcus aureus were studied via quantum chemical method and several molecular descriptors were obtained which were further used to develop QSAR model using back propagation neural network method using MATLAB. More so, the molecular interaction observed between 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives and Staphylococcus aureus Sortase (PDB ID Code: 2kid) via docking was used as a screening tool for the studied compounds. The observed molecular compounds used in this work was also correlated to Lipinski rule of five and the developed QSAR model using selected descriptors from the optimized compounds was also examined for its predictability. Also, the observed molecular docking revealed the interaction between the studied complex.
dc.identifier.citation10.1016/j.dib.2020.106195
dc.identifier.issn2352-3409
dc.identifier.urihttps://nerd.ethesis.ng/handle/123456789/398
dc.language.isoen
dc.subject3
dc.subject4-dihydropyrimidin-2(1H)-one Urea
dc.subjectStaphylococcus aureus
dc.subjectDFT
dc.subjectQSAR
dc.subjectDocking
dc.subjectinhibitor
dc.titleDataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor
dc.typeArticle
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