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

ABSTRACT: Series 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.

SUBMITTER: Oyebamiji AK

PROVIDER: S-EPMC7476855 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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

Oyebamiji Abel Kolawole AK Abdulsalami Ibrahim O IO Semire Banjo B

Data in brief 20200819

Series 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 ...[more]

PMID: 32939374

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Project description:Breast cancer is a complex heterogeneous disease and is one of the leading causes of death among women. In addressing the need for treatments of this life-threatening illness, we studied 3,4-dihydropyrimidin-2(1H)-one (or thione) derivatives (DHPMs), a class of inhibitor molecules of the Eg5 motor spindle protein that shows pronounced antitumor activity against several cancer cell lines.An in vitro screening was performed for identification of DHPMs with potent antitumor effects on MCF-7 and MDA-MB-231 cells and the selected DHPMs were evaluated for their inhibitory activity on Eg5 both in silico, using Molecular dynamics, and in vitro Eg5 inhibition assays. Analysis of cell death induction, proliferation, cell cycle and cancer stem cells (CSC) profile were performed by flow cytometry to assess the influence of the selected DPHMs on these important tumor features. Finally, the effects of DHPM treatment on tube formation were evaluated in vitro using HUVEC cells, and in vivo using a model on chorioallantoic membrane (CAM) of fertilized eggs.We identified five DHPMs with pronounced inhibitory activity on Eg5 motor protein interfering with the proper mitotic spindle assembly during cell division. These compounds impair the correct conclusion of cell cycle of the breast cancer cells and showed to be selective for tumor cells. Moreover, DHPMs modulate the CD44(+)/CD24(-) phenotype leading to a decrease in the CSC population in MDA-MB-231 cells, an important effect since CSC are resistant to many conventional cancer therapies and play a pivotal role in tumor initiation and maintenance. This observation was confirmed by the results which demonstrated that DHPM treated cells had impaired proliferation and were unable to sustain angiogenesis events. Finally, the DHMP treated cells were induced to apoptosis, which is one of the most pursued goals in drug development.The results of our study strongly suggest that DHPMs inhibit important tumorigenic features of breast cancer cells leading them to death by apoptosis. These findings firmly point to DHPM molecular architecture as a promising alternative against breast cancer.

Dataset Information

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

Publications

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

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