Ghannam, I. A. Y., A. M. El Kerdawy, M. M. Mounier, M. T. Abo-elfadl, and I. H. Ali, "Novel 2-oxo-2-phenylethoxy and benzyloxy diaryl urea hybrids as VEGFR-2 inhibitors: Design, synthesis, and anticancer evaluation", Archiv der Pharmazie, 2022. AbstractWebsite
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Abdel-Mohsen, H. T., A. M. El Kerdawy, M. A. Omar, A. Petreni, R. M. Allam, H. I. El Diwani, and C. T. Supuran, "Application of the dual-tail approach for the design and synthesis of novel Thiopyrimidine–Benzenesulfonamide hybrids as selective carbonic anhydrase inhibitors", European Journal of Medicinal Chemistry, vol. 228, 2022. AbstractWebsite
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Abd El-Meguid, E. A., A. M. Naglah, G. O. Moustafa, H. M. Awad, and A. M. El Kerdawy, "Novel benzothiazole-based dual VEGFR-2/EGFR inhibitors targeting breast and liver cancers: Synthesis, cytotoxic activity, QSAR and molecular docking studies", Bioorganic and Medicinal Chemistry Letters, vol. 58, 2022. AbstractWebsite
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Hassan, R. M., I. H. Ali, M. S. Abdel-Maksoud, H. M. I. Abdallah, A. M. El Kerdawy, F. Sciandra, and I. A. Y. Ghannam, "Design and synthesis of novel quinazolinone-based fibrates as PPARα agonists with antihyperlipidemic activity", Archiv der Pharmazie, vol. 355, no. 3, 2022. AbstractWebsite
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Ali, I. H., H. T. Abdel-Mohsen, M. M. Mounier, M. T. Abo-elfadl, A. M. El Kerdawy, and I. A. Y. Ghannam, "Design, synthesis and anticancer activity of novel 2-arylbenzimidazole/2-thiopyrimidines and 2-thioquinazolin-4(3H)-ones conjugates as targeted RAF and VEGFR-2 kinases inhibitors", Bioorganic Chemistry, vol. 126, 2022. AbstractWebsite
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Mohamed, A. R., and A. M. El Kerdawy, "A Perspective Study on the RTK, PI3K, B-Raf, CDK and the Multi-Protein Targeting in Medicinal Chemistry", Chemistry and Biodiversity, vol. 19, no. 10, 2022. AbstractWebsite
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Ibrahim, H., A. M. El Kerdawy, A. Abdo, and A. Sharaf Eldin, Similarity-based machine learning framework for predicting safety signals of adverse drug–drug interactions, , vol. 26, pp. 100699, 2021. AbstractWebsite

Drug–drug interaction (DDI) is a major public health problem contributing to 30% of the unexpected clinical adverse drug events. Informatics-based studies for DDI signal detection have been evolving in the last decade. We aim at providing a boosted machine learning (ML) framework to predict novel DDI safety signals with high precision. We propose a similarity-based machine learning framework called “SMDIP” using DrugBank as one of the most reliable pharmaceutical knowledge bases. For this study, DrugBank provides the latest drug information in terms of DDIs, targets, enzymes, transporters, and carriers. We computed drug–drug similarities using a Russell–Rao measure for the available biological and structural information on DrugBank for representing the sparse feature space. Logistic regression is adopted to conduct DDI classification with a focus on searching for key similarity predictors. Six types of ML models are deployed on the selected DDI key features. Our study reveals that SMDIP has yielded favourable predictive performance compared to relevant studies with results as follows: AUC 76%, precision 82%, accuracy 79%, recall 62%, specificity 90%, and F-measure 78%. To further confirm the reliability and reproducibility of SMDIP, we investigate SMDIP on an unseen subset of direct-acting-antiviral (DAA) drugs for treating hepatitis C infections. Forty novel DAA DDIs are predicted that show consistency with the pharmacokinetic and pharmacodynamic profiles of these drugs. Furthermore, several reports from the pharmacovigilance literature corroborate our framework results. Those evaluations show that SMDIP is a promising framework for uncovering DDIs, which can be multifariously feasible in drug development, postmarketing surveillance, and public health fields.

Hassan, R. M., M. E. Aboutabl, M. Bozzi, M. F. El-Behairy, A. M. El Kerdawy, B. Sampaolese, C. Desiderio, F. Vincenzoni, F. Sciandra, and I. A. Y. Ghannam, Discovery of 4-benzyloxy and 4-(2-phenylethoxy) chalcone fibrate hybrids as novel PPARα agonists with anti-hyperlipidemic and antioxidant activities: Design, synthesis and in vitro/in vivo biological evaluation, , vol. 115, pp. 105170, 2021. AbstractWebsite

In the current work, a series of novel 4-benzyloxy and 4-(2-phenylethoxy) chalcone fibrate hybrids (10a-o) and (11a-e) were synthesized and evaluated as new PPARα agonists in order to find new agents with higher activity and fewer side effects. The 2-propanoic acid derivative 10a and the 2-butanoic acid congener 10i showed the best overall PPARα agonistic activity showing Emax% values of 50.80 and 90.55%, respectively, and EC50 values of 8.9 and 25.0 μM, respectively, compared to fenofibric acid with Emax = 100% and EC50 = 23.22 μM, respectively. These two compounds also stimulated carnitine palmitoyltransferase 1A gene transcription in HepG2 cells and PPARα protein expression. Molecular docking simulations were performed for the newly synthesized compounds to study their predicted binding pattern and energies in PPARα active site to rationalize their promising activity. In vivo, compounds 10a and 10i elicited a significant hypolipidemic activity improving the lipid profile in triton WR-1339-induced hyperlipidemic rats, including serum triglycerides, total cholesterol, LDL, HDL and VLDL levels. Compound 10i possessed better anti-hyperlipidemic activity than 10a. At a dose of 200 mg/kg, it demonstrated significantly lower TC, TG, LDL and VLDL levels than that of fenofibrate at the same dose with similar HDL levels. Compounds 10i and 10a possessed atherogenic indices (CRR, AC, AI, CRI-II) like that of fenofibrate. Additionally, a promising antioxidant activity indicated by the increased tissue reduced glutathione and plasma total antioxidant capacity with decreased plasma malondialdehyde levels was demonstrated by compounds 10a and 10i. No histopathological alterations were recorded in the hepatic tissue of compound 10i (200 mg/kg).

Eldehna, W. M., S. T. Al-Rashood, T. Al-Warhi, R. O. Eskandrani, A. Alharbi, and A. M. El Kerdawy, "Novel oxindole/benzofuran hybrids as potential dual CDK2/GSK-3β inhibitors targeting breast cancer: design, synthesis, biological evaluation, and in silico studies", Journal of Enzyme Inhibition and Medicinal ChemistryJournal of Enzyme Inhibition and Medicinal Chemistry, vol. 36, issue 1: Taylor & Francis, pp. 271 - 286, 2021. AbstractWebsite
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