In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants

Elhenawy, Ahmed A.; Khowdiary, Manal M.; Badawi, Abdelfattah B.; Soliman, Hussein M.

doi:10.3390/ph6050634

Cited by 11 publications

(4 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…In general, the ESP map represents the repulsive interaction of positive charged nuclei and negative charged electrons. Literature evidences report that higher negative potential of the compounds, greater will be the reactivity and vice versa [ 41 ]. The red colour in the figure indicates high electron density area i.e., negative potential and blue colour denotes positive potential of the compounds.…”

Section: Resultsmentioning

confidence: 99%

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

2022

View full text Add to dashboard Cite

Non-small cell lung cancer (NSCLC) remains the leading cause of mortality and morbidity worldwide accounting about 85% of total lung cancer cases. The receptor REarranged during Transfection (RET) plays an important role by ligand independent activation of kinase domain resulting in carcinogenesis. Presently, the treatment for RET driven NSCLC is limited to multiple kinase inhibitors. This situation necessitates the discovery of novel and potent RET specific inhibitors. Thus, we employed high throughput screening strategy to repurpose FDA approved compounds from DrugBank comprising of 2509 molecules. It is worth noting that the initial screening is accomplished with the aid of in-house machine learning model built using IC 50 values corresponding to 2854 compounds obtained from BindingDB repository. A total of 497 compounds (19%) were predicted as actives by our generated model. Subsequent in silico validation process such as molecular docking, MMGBSA and density function theory analysis resulted in identification of two lead compounds named DB09313 and DB00471. The simulation study highlights the potency of DB00471 (Montelukast) as potential RET inhibitor among the investigated compounds. In the end, the half-minimal inhibitory activity of montelukast was also predicted against RET protein expressing LC-2/ad cell lines demonstrated significant anticancer activity. Collective analysis from our study highlights that montelukast could be a promising candidate for the management of RET specific NSCLC. Supplementary Information The online version contains supplementary material available at 10.1007/s12032-022-01924-4.

show abstract

Section: Resultsmentioning

confidence: 99%

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

2022

View full text Add to dashboard Cite

show abstract

“…The effectiveness ( π CMC ) which is the change in the surface tension value of the CMC ( γ CMC ) of the tested surfactant solution from the measured value of the distilled water ( γ 0 ), as shown in the next formula (El‐Henawy et al, 2013):

π_{CMC} = γ_{o} - γ_{CMC} .

…”

Section: Resultsmentioning

confidence: 99%

Study of the inhibition effect of two novel synthesized amido‐amine‐based cationic surfactants on aluminum corrosion in 0.5 M HCl solution

Seyam

Tantawy

Eid

et al. 2021

J Surfact & Detergents

View full text Add to dashboard Cite

Two novel amido‐amine‐based cationic surfactants, namely, 3‐decanamido‐N,N,N‐trimethylpropan‐1‐aminium methyl sulfate (DAMS) and N‐(3‐decanamidopropyl)‐N,N‐dimethylbutan‐1‐aminium bromide (DABB) were prepared and their chemical structures were elucidated via various spectroscopic tools. The surface activities of the targeted prepared surfactants were investigated. Utilizing potentiodynamic polarization, hydrogen evolution, and weight loss methods, the inhibition impact of both synthesized surfactants on aluminum corrosion in solution with 0.5 M HCl was studied. The effect of raising both temperature and surfactant concentration on the inhibition efficiency was studied and the thermodynamic functions were calculated and clarified. Langmuir adsorption isotherm fitted widely with the empirical data. At all concentrations and temperatures, it was found that the inhibition efficiency for DAMS is greater than that of DABB.

show abstract

“…In general, the electrostatic potential map represents the repulsive interaction of positive charged nuclei and negative charged electrons. Literature evidences report that higher negative potential of the compounds, greater will be the reactivity and vice-versa [37]. The red colour in the gure indicates high electron density area i.e., negative potential and blue colour denotes positive potential of the compounds.…”

Section: Electrostatic Potential Mapmentioning

confidence: 98%

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

Ramesh

Ramanathan

Shanthi

2022

Preprint

View full text Add to dashboard Cite

Non-small cell lung cancer (NSCLC) remains the leading cause of mortality and morbidity worldwide accounting about 85% of total lung cancer cases. The receptor REarranged during Transfection (RET) plays an important role by ligand independent activation of kinase domain resulting in carcinogenesis. Presently, the treatment for RET driven NSCLC is limited to multiple kinase inhibitors. This situation necessitates the discovery of novel and potent RET specific inhibitors. Thus, we employed high throughput screening strategy to repurpose FDA approved compounds from DrugBank comprising of 2509 molecules. It is worth noting that the initial screening is accomplished with the aid of in-house machine learning model built using IC50 values corresponding to 2854 compounds obtained from BindingDB repository. A total of 497 compounds (19%) were predicted as actives by our generated model. Subsequent in silico validation process such as molecular docking, MMGBSA and density function theory analysis resulted in identification of two lead compounds named DB09313 and DB00471. The simulation study highlights the potency of DB00471 (Montelukast) as potential RET inhibitor among the investigated compounds. In the end, the half-minimal inhibitory activity of montelukast was also predicted against RET protein expressing LC-2/ad cell lines demonstrated significant anticancer activity. Collective analysis from our study highlights that montelukast could be a promising candidate for the management of RET specific NSCLC.

show abstract

In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants

Cited by 11 publications

References 29 publications

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

Study of the inhibition effect of two novel synthesized amido‐amine‐based cationic surfactants on aluminum corrosion in 0.5 M HCl solution

Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer

Contact Info

Product

Resources

About