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Papers by Dhiya Eddine Bensaad

Research paper thumbnail of Integrated Computational Analysis of Physicochemical Features, Biological Properties, Kinase Target Prediction and Biotransformation Pathways in Drug Discovery

International Journal of Pharmacology, 2024

Background and Objective: Recently, many scientific teams have been able to elucidate the structu... more Background and Objective: Recently, many scientific teams have been able to elucidate the structural and functional aspects of highly complexmacromolecules due to the significant contribution of highly sophisticated bioinformatics platforms, representing these days a primordial stepsin drug design and development processes. Materials and Methods: In this context, this work aimed to investigate in depth some fundamentalproperties of four bio-compounds, using diverse computational approaches but also to reveal the distribution of these compounds across kinasefamilies and their possible biotransformation pathways. Results: The degree of polarity of compound 1 was the most important among the fourtested compounds, while compound 2 exhibited the best natural product-likeness property score (P=1). Concerning metabolism part, datarevealed that almost all tested compounds could be considered as non-substrate and non-inhibitor for cytochrome P450 isoforms, but could beeffective to target key kinases, especially the class of serine/threonine-protein kinase. The hepatoprotective effect of compound 3 was considerablyhigh (Pa=0.902), while compound 4 could be suitable to inhibit testosterone 17 beta-dehydrogenase (NADP+) (Pa=0.912). Conclusion: Bothexperimental and bioinformatics analysis are mandatory in this era to characterize the full potential of molecules, providing advanced researchin modern biology.

Research paper thumbnail of Integrated Computational Analysis of Physicochemical Features, Biological Properties, Kinase Target Prediction and Biotransformation Pathways in Drug Discovery

International Journal of Pharmacology, 2024

Background and Objective: Recently, many scientific teams have been able to elucidate the structu... more Background and Objective: Recently, many scientific teams have been able to elucidate the structural and functional aspects of highly complexmacromolecules due to the significant contribution of highly sophisticated bioinformatics platforms, representing these days a primordial stepsin drug design and development processes. Materials and Methods: In this context, this work aimed to investigate in depth some fundamentalproperties of four bio-compounds, using diverse computational approaches but also to reveal the distribution of these compounds across kinasefamilies and their possible biotransformation pathways. Results: The degree of polarity of compound 1 was the most important among the fourtested compounds, while compound 2 exhibited the best natural product-likeness property score (P=1). Concerning metabolism part, datarevealed that almost all tested compounds could be considered as non-substrate and non-inhibitor for cytochrome P450 isoforms, but could beeffective to target key kinases, especially the class of serine/threonine-protein kinase. The hepatoprotective effect of compound 3 was considerablyhigh (Pa=0.902), while compound 4 could be suitable to inhibit testosterone 17 beta-dehydrogenase (NADP+) (Pa=0.912). Conclusion: Bothexperimental and bioinformatics analysis are mandatory in this era to characterize the full potential of molecules, providing advanced researchin modern biology.

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