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2023
Eissa, I. H., R. G. Yousef, H. Elkady, E. B. Elkaeed, B. A. Alsfouk, D. Z. Husein, M. A. Asmaey, I. M. Ibrahim, and A. M. Metwaly, "Anti-breast cancer potential of a new xanthine derivative: in silico, antiproliferative, selectivity, VEGFR-2 inhibition, apoptosis induction and migration inhibition studies", Pathology-Research and Practice, vol. 251: Elsevier, pp. 154894, 2023. Abstract
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Eissa, I. H., R. G. Yousef, E. B. Elkaeed, A. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, M. S. Alesawy, H. Elkady, and A. M. Metwaly, "Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach", Plos one, vol. 18, no. 3: Public Library of Science San Francisco, CA USA, pp. e0282586, 2023. Abstract
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Faris, A., I. M. Ibrahim, O. Al Kamaly, A. Saleh, and M. Elhallaoui, "Computer-aided drug design of novel derivatives of 2-amino-7, 9-dihydro-8H-purin-8-one as potent Pan-Janus JAK3 inhibitors", Molecules, vol. 28, no. 15: MDPI, pp. 5914, 2023. Abstract
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Eissa, I. H., R. G. Yousef, M. A. Asmaey, H. Elkady, D. Z. Husein, A. A. Alsfouk, I. M. Ibrahim, M. A. Elkady, E. B. Elkaeed, and A. M. Metwaly, "Computer-assisted drug discovery (CADD) of an anti-cancer derivative of the theobromine alkaloid inhibiting VEGFR-2", Saudi Pharmaceutical Journal, vol. 31, no. 12: Elsevier, pp. 101852, 2023. Abstract
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Eissa, I. H., R. G. Yousef, E. B. Elkaeed, A. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, H. A. El-Mahdy, H. Elkady, and A. M. Metwaly, "Computer-Assisted Drug Discovery of a Novel Theobromine Derivative as an EGFR Protein-Targeted Apoptosis Inducer", Evolutionary Bioinformatics, vol. 19: SAGE Publications Sage UK: London, England, pp. 11769343231217916, 2023. Abstract
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Elkaeed, E. B., B. A. Alsfouk, T. H. Ibrahim, R. K. Arafa, H. Elkady, I. M. Ibrahim, I. H. Eissa, and A. M. Metwaly, "Computer-assisted drug discovery of potential natural inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase through a multi-phase in silico approach", Antiviral Therapy, vol. 28, no. 5: SAGE Publications Sage UK: London, England, pp. 13596535231199838, 2023. Abstract
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Eissa, I. H., R. G. Yousef, H. Elkady, E. B. Elkaeed, A. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, M. A. Elhendawy, M. Godfrey, and A. M. Metwaly, "Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers", Computational Biology and Chemistry, vol. 107: Elsevier, pp. 107953, 2023. Abstract
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El-Metwally, S. A., H. Elkady, M. Hagras, D. Z. Husein, I. M. Ibrahim, M. S. Taghour, H. A. El-Mahdy, A. Ismail, B. A. Alsfouk, E. B. Elkaeed, et al., "Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies of new thieno [2, 3-d] pyrimidines targeting VEGFR-2", RSC advances, vol. 13, no. 33: Royal Society of Chemistry, pp. 23365–23385, 2023. Abstract
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Sobh, E. A., M. A. Dahab, E. B. Elkaeed, A. A. Alsfouk, I. M. Ibrahim, A. M. Metwaly, and I. H. Eissa, "Design, synthesis, docking, MD simulations, and anti-proliferative evaluation of thieno [2, 3-d] pyrimidine derivatives as new EGFR inhibitors", Journal of Enzyme Inhibition and Medicinal Chemistry, vol. 38, no. 1: Taylor & Francis, pp. 2220579, 2023. Abstract
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El-Metwally, S. A., H. Elkady, M. Hagras, E. B. Elkaeed, B. A. Alsfouk, A. S. Doghish, I. M. Ibrahim, M. S. Taghour, D. Z. Husein, A. M. Metwaly, et al., "Discovery of new VEGFR-2 inhibitors and apoptosis inducer-based thieno [2, 3-d] pyrimidine", Future Medicinal Chemistry, vol. 15, no. 22: Future Science, pp. 2065–2086, 2023. Abstract
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Eissa, I. H., R. G. Yousef, M. Sami, E. B. Elkaeed, B. A. Alsfouk, I. M. Ibrahim, D. Z. Husein, H. Elkady, and A. M. Metwaly, "Exploring the anticancer properties of a new nicotinamide analogue: Investigations into in silico analysis, antiproliferative effects, selectivity, VEGFR-2 inhibition, apoptosis induction, and migration suppression", Pathology-Research and Practice, vol. 252: Elsevier, pp. 154924, 2023. Abstract
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Eissa, I. H., R. G. Yousef, H. Elkady, E. B. Elkaeed, A. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, M. A. Elhendawy, M. Godfrey, and A. M. Metwaly, "Identification of new theobromine-based derivatives as potent VEGFR-2 inhibitors: design, semi-synthesis, biological evaluation, and in silico studies", RSC advances, vol. 13, no. 33: Royal Society of Chemistry, pp. 23285–23307, 2023. Abstract
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Ogunyemi, O. M., G. A. Gyebi, I. M. Ibrahim, A. M. Esan, C. O. Olaiya, M. M. Soliman, and G. E. - S. Batiha, "Identification of promising multi-targeting inhibitors of obesity from Vernonia amygdalina through computational analysis.", Molecular diversity, vol. 27, issue 1, pp. 1-25, 2023. Abstract

Vernonia amygdalina, a widely consumed West African food herb, can be a boon in the discovery of safe anti-obesity agents given the extensive reports on its anti-obesity and antidiabetic potentials. The main aim of this study was to screen 78 Vernonia-Derived Phytocompounds (VDPs) against the active site regions of Human Pancreatic Lipase (HPL), Human Pancreatic Amylase and Human Glucosidase (HG) as drug targets associated with obesity in silico. Structure-based virtual screening helped to identify Luteolin 7-O-glucuronoside and Andrographidoid D2 as hit compounds with dual targeting tendency towards the HPL and HG. Analysis of the molecular dynamic simulation trajectory files of the ligand-receptor complexes as computed from the thermodynamic parameters plots showed not only increased flexibility and greater interaction potential of the active site residues of the receptor towards the VDPs as indicated by the root mean square fluctuation but also higher stability as indicated by the root mean square deviation, radius of gyration and number of hydrogen bonds. The cluster analysis further showed that the interactions with important residues were preserved in the dynamic environment. These observations were further verified from Molecular Mechanics Generalized Born Surface Area Analysis, which also showed that residual contributions to the binding free energies were mainly from catalytic residues at the active sites of the enzymes. The hit compounds also feature desirable physicochemical properties and drug-likeness. This study provides in silico evidence for the inhibitory potential of phytochemicals from Vernonia amygdalina against two target enzymes in obesity.

Elkaeed, E. B., R. G. Yousef, H. Elkady, A. B. M. Mehany, B. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, A. M. Metwaly, and I. H. Eissa, "In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl) naphthalene-2-ol derivative", Journal of Biomolecular Structure and Dynamics, vol. 41, no. 16: Taylor & Francis, pp. 7986–8001, 2023. Abstract
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El-Metwally, S. A., A. A. Abuelkhir, H. Elkady, M. S. Taghour, I. M. Ibrahim, D. Z. Husein, A. A. Alsfouk, A. Sultan, A. Ismail, S. Y. Elkhawaga, et al., "In vitro and in silico evaluation of new thieno [2, 3-d] pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2", Computational Biology and Chemistry, vol. 106: Elsevier, pp. 107928, 2023. Abstract
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Fathy, M. M., A. A. Elfiky, Y. S. Bashandy, M. M. Hamdy, A. M. Elgharib, I. M. Ibrahim, R. T. Kamal, A. S. Mohamed, A. M. Rashad, O. S. Ahmed, et al., "An insight into synthesis and antitumor activity of citrate and gallate stabilizing gold nanospheres", Scientific Reports, vol. 13, no. 1: Nature Publishing Group UK London, pp. 2749, 2023. Abstract
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Ogunlakin, A. D., M. A. Sonibare, O. E. Yeye, G. A. Gyebi, D. I. K. Ayokunle, O. E. Arigbede, I. M. Ibrahim, A. I. Odugbemi, A. Jabeen, S. F. Shah, et al., "Isolation and characterization of novel hydroxyflavone from Kigelia africana (Lam.) Benth. fruit ethyl acetate fraction against CHO 1 and HeLa cancer cell lines: In vitro and in silico studies", Journal of Molecular Structure, vol. 1282: Elsevier, pp. 135180, 2023. Abstract
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Eissa, I. H., R. G. Yousef, H. Elkady, A. A. Alsfouk, B. A. Alsfouk, D. Z. Husein, I. M. Ibrahim, E. B. Elkaeed, and A. M. Metwaly, "A new anticancer semisynthetic theobromine derivative targeting EGFR protein: CADDD study", Life, vol. 13, no. 1: MDPI, pp. 191, 2023. Abstract
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Eissa, I. H., R. G. Yousef, H. Elkady, E. B. Elkaeed, D. Z. Husein, I. M. Ibrahim, B. A. Alsfouk, A. S. Doghish, H. A. El-Mahdy, A. M. Kenawy, et al., "New theobromine derivative as apoptotic anti-triple-negative breast cancer targeting EGFR protein: CADD story", Journal of Molecular Structure, vol. 1294: Elsevier, pp. 136336, 2023. Abstract
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Mahdy, H. A., H. Elkady, M. S. Taghour, A. Elwan, M. A. Dahab, M. A. Elkady, E. G. E. Elsakka, E. B. Elkaeed, B. A. Alsfouk, I. M. Ibrahim, et al., "New theobromine derivatives inhibiting VEGFR-2: design, synthesis, antiproliferative, docking and molecular dynamics simulations", Future Medicinal Chemistry, vol. 15, no. 14: Future Science, pp. 1233–1250, 2023. Abstract
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Elkady, H., A. A. Abuelkhir, M. Rashed, M. S. Taghour, M. A. Dahab, H. A. Mahdy, A. Elwan, H. A. Al-Ghulikah, E. B. Elkaeed, I. M. Ibrahim, et al., "New thiazolidine-2, 4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies", Computational Biology and Chemistry, vol. 107: Elsevier, pp. 107958, 2023. Abstract
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Gaber, A. A., M. Sobhy, A. Turky, W. M. Eldehna, S. A. El-Sebaey, S. A. El-Metwally, A. M. El-Naggar, I. M. Ibrahim, E. B. Elkaeed, A. M. Metwaly, et al., "New [1, 2, 4] triazolo [4, 3-c] quinazolines as intercalative Topo II inhibitors: Design, synthesis, biological evaluation, and in silico studies", Plos one, vol. 18, no. 1: Public Library of Science San Francisco, CA USA, pp. e0274081, 2023. Abstract
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Sobh, E. A., M. A. Dahab, E. B. Elkaeed, B. A. Alsfouk, I. M. Ibrahim, A. M. Metwaly, and I. H. Eissa, "A novel thieno [2, 3-d] pyrimidine derivative inhibiting vascular endothelial growth factor receptor-2: A story of computer-aided drug discovery", Drug Development Research, vol. 84, no. 6: Wiley Online Library, pp. 1247–1265, 2023. Abstract
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Elgammal, W. E., H. Elkady, H. A. Mahdy, D. Z. Husein, A. A. Alsfouk, B. A. Alsfouk, I. M. Ibrahim, E. B. Elkaeed, A. M. Metwaly, and I. H. Eissa, "Rationale design and synthesis of new apoptotic thiadiazole derivatives targeting VEGFR-2: computational and in vitro studies", RSC advances, vol. 13, no. 51: Royal Society of Chemistry, pp. 35853–35876, 2023. Abstract
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Elfiky, A. A., I. M. Ibrahim, A. M. Elghareib, Y. S. Bashandy, A. Samir, M. M. Hamdy, R. T. Kamal, F. G. Amin, Y. Elkaramany, A. M. Rashad, et al., "Simulation of gold nanoparticle movement through normal and cancer cell membranes", Computers in Biology and Medicine, vol. 164: Elsevier, pp. 107363, 2023. Abstract
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