Water quality, water treatment, adsorption, low cost adsorbent, nanomaterials
81
Scopus Publications
2183
Scholar Citations
24
Scholar h-index
52
Scholar i10-index
Scopus Publications
VEGFR-2-Targeted Semisynthetic Theobromine Derivative: A Computer-Aided Drug Design (CADD) Approach Eslam B. Elkaeed, Reda G. Yousef, Hazem Elkady, Hanan A. Al-ghulikah, Dalal Z. Husein, et al. Journal of Computational Biophysics and Chemistry, 2026 Angiogenesis plays a pivotal role in tumor progression, and VEGFR-2 is a well-established therapeutic target in cancer treatment. In this study, we report the design, semi-synthesis, and comprehensive evaluation of a novel theobromine-based VEGFR-2 inhibitor, T-1-BHEPA [([Formula: see text]-[Formula: see text]-(4-(1-(2-benzoylhydrazono)ethyl)phenyl)-2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1[Formula: see text]-purin-1-yl)acetamide]. A structure-based computer-aided drug design (CADD) approach was employed, beginning with pharmacophore modeling, followed by in-depth computational validation. The binding affinity of T-1-BHEPA to VEGFR-2 was examined through molecular docking, 400 ns molecular dynamics (MD) simulations, MM-GBSA binding energy calculations, and protein–ligand interaction fingerprinting (ProLIF) interaction analysis, all of which confirmed a strong and stable interaction with the VEGFR-2 active site. DFT calculations indicated T-1-BHEPA’s stability and reactivity. Before semi-synthesis, in silico ADMET evaluations highlighted good solubility, nonhepatotoxicity, low CYP2D6 interaction and noncarcinogenic potential, along with a favorable chronic toxicity profile. Consistent with these predictions, T-1-BHEPA exhibited potent in vitro VEGFR-2 inhibition (IC50 [Formula: see text] 0.059 ± 0.006 [Formula: see text]M), comparable to sorafenib (IC50 [Formula: see text] 0.045 ± 0.006 [Formula: see text]M). T-1-BHEPA demonstrated selective cytotoxicity against a panel of cancer cell lines, with pronounced activity against MDA-MB-231 (IC50 [Formula: see text] 11.64 ± 1.0 [Formula: see text]M), and a high selectivity index (SI > 6.7) over normal WI-38 cells. Cell cycle analysis revealed G2/M phase arrest, while apoptosis assays confirmed significant increases in early and late apoptotic populations. These effects were further supported by molecular markers, including elevated caspase-3, upregulation of Bax and downregulation of Bcl-2, consistent with activation of the intrinsic apoptotic pathway. Overall, T-1-BHEPA represents a rationally designed and biologically validated VEGFR-2 inhibitor with promising anticancer efficacy and safety, warranting further preclinical development.
Design, Computational, Synthesis, and Anti-Cancer Evaluation of a Multifunctional 2,3-Dihydro-1,3,4-Thiadiazole-Benzenesulfonamide Hybrid as a Triple Inhibitor of CAIX, CAXII, and EGFR Ibrahim H. Eissa, Hazem Elkady, Walid E. Elgammal, Hazem A. Mahdy, Dalal Z. Husein, et al. Journal of Computational Biophysics and Chemistry, 2026 A novel 2,3-dihydro-1,3,4-thiadiazole-benzenesulfonamide hybrid, N-(4-(([Formula: see text])-1-((([Formula: see text])-5-acetyl-3-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2(3H)-ylidene)hydrazono)ethyl)phenyl)-4-chloro benzamide (N-ASTPC), was rationally designed as a triple inhibitor targeting carbonic anhydrase IX (CAIX), carbonic anhydrase XII (CAXII), and the epidermal growth factor receptor (EGFR) — key targets overexpressed in cancer. Molecular docking and 200-ns molecular dynamics (MD) simulations confirmed stable and high-affinity interactions of N-ASTPC with the active sites of all three targets. MM-GBSA binding free energy calculations and ProLIF interaction profiling further supported these findings, while principal component analysis (PCA) revealed limited conformational drift, indicating robust complex formation. Additionally, density functional theory (DFT) assessments affirmed N-ASTPC’s electronic stability and favorable reactivity. Biological assays demonstrated potent inhibitory activity with IC50 values of 0.039 [Formula: see text]M, 0.04 [Formula: see text]M, and 0.05 [Formula: see text]M for CAIX, CAXII, and EGFR, respectively, comparable or superior to standard inhibitors (acetazolamide and erlotinib). Regarding in vitro cytotoxicity, N-ASTPC displayed selective toxicity toward cancer cells over normal fibroblasts, with notable effects in MDA-MB-231 and MCF-7 breast cancer lines compared to doxorubicin. Flow cytometry showed that N-ASTPC induces significant S-phase arrest and robust early apoptosis, confirmed by a [Formula: see text]5.7-fold increase in Bax, [Formula: see text]4.5-fold increase in caspase-3, and [Formula: see text]2-fold decrease in Bcl-2 expression — consistent with mitochondrial apoptotic pathway activation. Collectively, these findings establish N-ASTPC as a promising multifunctional anti-cancer lead compound capable of simultaneously disrupting tumor cell metabolism and signaling via CAIX, CAXII, and EGFR inhibition. Its multi-modal mechanism and selective apoptotic induction underscore its potential for further preclinical development, particularly in hypoxic and triple-negative breast cancer models.
Structure-Guided Design and Mechanistic Elucidation of New Chromene Derivatives as Selective Vascular Endothelial Growth Factor Receptor-2 Inhibitors With Potent Anticancer Activity Hazem Elkady, Walid E. Elgammal, Ibrahim H. Eissa, Hazem A. Mahdy, Aisha A. Alsfouk, et al. Drug Development Research, 2026 In this study, a novel series of chromene‐based derivatives was rationally designed as potential VEGFR‐2 inhibitors based on key structural and pharmacophoric features required for antiangiogenic activity. Accordingly, twelve chromene derivatives ( 13a–e, 15a–e , and 17a–b ) were successfully synthesized and structurally characterized. The synthesized compounds were evaluated in vitro for their cytotoxic activity against human cancer cell lines (MCF‐7, HepG‐2, and HCT‐116), in addition to normal WI‐38 and WISH cells. Among the tested compounds, compound 13a demonstrated the most potent and selective antiproliferative activity, exhibiting low micromolar IC 50 values and favorable selectivity indices. Enzymatic assays confirmed its VEGFR‐2 inhibitory activity (IC 50 = 1.666 ± 0.025 µM), comparable to the reference drug sorafenib. Mechanistic investigations revealed that compound 13a effectively inhibited cancer cell migration in a wound healing assay, highlighting its potential antiangiogenic properties. Furthermore, compound 13a induced significant G0/G1 cell cycle arrest in MCF‐7 cells and triggered apoptosis, as evidenced by Annexin V/PI staining. To support the experimental findings, Density Functional Theory (DFT) calculations confirmed favorable structural stability and electronic properties. Molecular docking studies demonstrated strong binding interactions within the VEGFR‐2 ATP‐binding site. These results were further validated by 200 ns molecular dynamics simulations, MM‐GBSA binding free energy calculations, Protein–Ligand Interaction Fingerprints (Pro‐LIF), Principal Component Analysis of Trajectories (PCA‐T), and Free Energy Landscape (FEL) analyses, confirming the dynamic stability and favorable energetics of the VEGFR‐2– 13a complex. Overall, this integrated experimental and computational study identifies compound 13a as a promising VEGFR‐2–targeted anticancer lead warranting further preclinical investigation.
An EGFR-Targeting Oxothiazolidinylidene Derivative: From Computational Design to Experimental Validation Eslam B Elkaeed, Hazem Elkady, Walid E Elgammal, Ahmed Nofal, Hazem A Mahdy, et al. Journal of Chemical Research, 2026 An oxothiazolidinylidene derivative, Ethyl (Z)-2-((Z)-3-(4-acetamidophenyl)-2-(((E)-1-(4-acetamidophenyl)ethylidene)hydrazono)-4-oxothiazolidin-5-ylidene)acetate ( Z-EAHT ) was rationally designed and evaluated as a potential epidermal growth factor receptor inhibitor targeting both wild-type and T790M mutant forms. Computational analyses demonstrated favorable electronic properties, strong ATP-binding pocket compatibility, and stable protein–ligand interactions supported by 200 ns molecular dynamics simulations and Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) binding energy calculations. In silico ADME-Tox profiling predicted acceptable solubility, moderate absorption, and a favorable safety profile. Experimentally, Z-EAHT exhibited potent epidermal growth factor receptor inhibition (IC 50 = 0.012 µM for wild-type epidermal growth factor receptor; 0.013 µM for T790M mutant epidermal growth factor receptor) and demonstrated selective cytotoxicity against A549, MCF-7, and HepG-2 cancer cells while sparing normal WI-38 cells. Mechanistic investigations confirmed apoptosis induction and epidermal growth factor receptor downregulation. Overall, Z-EAHT emerged as a promising mutation-tolerant epidermal growth factor receptor inhibitor warranting further preclinical investigation.
Thiadiazole-Derived VEGFR-2 Inhibitors: From Design to Anticancer Evaluation Aisha A. Alsfouk, Eslam B. Elkaeed, Hazem Elkady, Walid E. Elgammal, Hazem A. Mahdy, et al. Chemical Biology and Drug Design, 2026 In this study, a series of novel thiadiazole derivatives ( 7a , 7b , 9a , 9b , and 9c ) were rationally designed as potential VEGFR‐2 inhibitors using a pharmacophore‐guided strategy. The compounds were synthesized and assessed for their antiangiogenic and anticancer effects. Among them, compound 9b showed the strongest VEGFR‐2 inhibition (IC 50 = 0.030 ± 0.001 μM), outperforming the reference drug Sorafenib. Cytotoxicity tests revealed that 9b was highly effective against MCF‐7 breast cancer cells (IC 50 = 8.06 ± 0.7 μM) while exhibiting minimal toxicity toward normal WI‐38 cells. Flow cytometry demonstrated that 9b induced significant G2/M cell cycle arrest and increased apoptosis, supported by molecular data showing upregulation of caspase‐3 and Bax and downregulation of Bcl‐2, indicating activation of the intrinsic apoptotic pathway. Extensive in silico studies—including molecular docking, 200 ns molecular dynamics simulations, interaction mapping, principal component analysis of trajectories, and free energy landscape analysis—confirmed that 9b binds stably and efficiently within the VEGFR‐2 active site. Overall, these results highlight compound 9b as a promising VEGFR‐2‐targeted antiangiogenic agent with potent enzymatic and cellular activity, favorable selectivity, and mechanistic validation through combined experimental and computational approaches.
Design, Computational, Synthesis, and Anti-Cancer Evaluation of a Multifunctional 2, 3-Dihydro-1, 3, 4-Thiadiazole-Benzenesulfonamide Hybrid as a Triple Inhibitor of CAIX … IH Eissa, H Elkady, WE Elgammal, HA Mahdy, DZ Husein, IM Ibrahim, ... Journal of Computational Biophysics and Chemistry 25 (11), 2559-2583 , 2026 2026 Citations: 3
New chromene derivatives as promising VEGFR-2 inhibitors: combined experimental, DFT, and molecular dynamics approaches EB Elkaeed, H Elkady, WE Elgammal, HA Mahdy, BA Alsfouk, IH Eissa, ... Future Medicinal Chemistry, 1-17 , 2026 2026
New Chromene Derivatives as Potential VEGFR-2 Inhibitors: Cytotoxic Evaluation and Computational Analysis WE Elgammal, H Elkady, HA Mahdy, MS Taghour, BA Alsfouk, IH Eissa, ... Journal of Molecular Structure, 146572 , 2026 2026
Structure‐Guided Design and Mechanistic Elucidation of New Chromene Derivatives as Selective Vascular Endothelial Growth Factor Receptor‐2 Inhibitors With Potent Anticancer … H Elkady, WE Elgammal, IH Eissa, HA Mahdy, AA Alsfouk, FG Amin, ... Drug Development Research 87 (3), e70297 , 2026 2026
Integrated Computational and Experimental Characterization of a New Thiazolidinone EGFR Inhibitor with Promising Anticancer Activity H Elkady, WE Elgammal, Y Mohamed, MS Taghour, DZ Husein, FG Amin, ... Journal of Molecular Structure, 146138 , 2026 2026
Thiadiazole‐Derived VEGFR‐2 Inhibitors: From Design to Anticancer Evaluation AA Alsfouk, EB Elkaeed, H Elkady, WE Elgammal, HA Mahdy, A Nofal, ... Chemical Biology & Drug Design 107 (3), e70280 , 2026 2026
Synthesis of Cubic Magnetite Nanoparticles at Room Temperature for Photocatalytic Degradation of Methylene Blue and Evaluation of Biological Activities RM Abdelaziz, DZ Husein, S Hosny, AA Abdelwahab New Valley University Journal of Basic and Applied Sciences , 2026 2026
Integrated computational and biological evaluations of newly synthesized thiadiazole-based VEGFR-2 inhibitors with targeted anti-breast cancer activity BA Alsfouk, WE Elgammal, H Elkady, HA Mahdy, DZ Husein, OA Soliman, ... Naunyn-Schmiedeberg's Archives of Pharmacology 399 (1), 953-975 , 2026 2026 Citations: 1
VEGFR-2-Targeted Semisynthetic Theobromine Derivative: A Computer-Aided Drug Design (CADD) Approach EB Elkaeed, RG Yousef, H Elkady, HA Al-Ghulikah, DZ Husein, ... Journal of Computational Biophysics and Chemistry 25 (11), 2043-2063 , 2026 2026 Citations: 3
A novel thiadiazole-based dual inhibitor of carbonic anhydrase-IX and epidermal growth factor receptor targeting cancer: A combined in silico and in vitro approach EB Elkaeed, H Elkady, WE Elgammal, HA Mahdy, DZ Husein, IM Ibrahim, ... Journal of Chemical Research 49 (6), 17475198251400403 , 2025 2025 Citations: 2
2, 3-Dihydro-1, 3, 4-thiadiazoles as dual B-Raf/VEGFR-2 inhibitors: Design, synthesis, and anti-breast cancer assessment WE Elgammal, H Elkady, HA Mahdy, A Elwan, DZ Husein, FG Amin, ... Journal of Molecular Structure, 144717 , 2025 2025 Citations: 5
Discovery of new thieno [2, 3-d] pyrimidine-based dual VEGFR-2 and EGFR inhibitors for enhanced therapeutic efficacy in breast cancer RG Yousef, SA El-Metwally, MMS Al Ward, AA Alsfouk, DZ Husein, ... Journal of Molecular Structure 1341, 142586 , 2025 2025 Citations: 2
A novel sulfamoylphenyl-dihydro-thiadiazole derivative as a dual EGFR and carbonic anhydrase inhibitor for cancer therapy IH Eissa, H Elkady, WE Elgammal, HA Mahdy, DZ Husein, FG Amin, ... PLoS One 20 (9), e0328305 , 2025 2025 Citations: 7
Discovery of new thiadiazole-based VEGFR-2 inhibitors: design, synthesis, cytotoxicity, and apoptosis induction EB Elkaeed, WE Elgammal, H Elkady, HA Mahdy, AA Alsfouk, DZ Husein, ... Future Medicinal Chemistry 17 (17), 2145-2162 , 2025 2025 Citations: 4
New 1, 3, 4‐Thiadiazole‐Based Dual B‐Raf/VEGFR‐2 Inhibitors With Potential Anti‐Breast Activity: Design, Synthesis, In Vitro and In Silico Evaluations WE Elgammal, H Elkady, HA Mahdy, BA Alsfouk, DZ Husein, FG Amin, ... Archiv der Pharmazie 358 (9), e70097 , 2025 2025 Citations: 2
Development of new thiadiazole-based compounds targeting VEGFR-2: In vitro anticancer evaluation, mechanistic investigations, and in silico studies BA Alsfouk, WE Elgammal, H Elkady, HA Mahdy, SM Hassan, DZ Husein, ... Journal of Molecular Structure, 143544 , 2025 2025 Citations: 3
Innovative Nicotinamide‐Dihydrothiadiazole Compounds for Targeting VEGFR‐2: Design, Synthesis, and Mechanistic Exploration in Breast Cancer Treatment AM Metwaly, H Elkady, WE Elgammal, RG Yousef, DZ Husein, ... ChemistrySelect 10 (25), e01319 , 2025 2025 Citations: 5
New Thiadiazole‐Benzenesulfonamide Hybrids as Dual B‐Raf/VEGFR‐2 Inhibitors With Promising Anti‐Hepatic Cancer Activity AA Alsfouk, H Elkady, SM Hassan, WE Elgammal, HA Mahdy, DZ Husein, ... Chemical Biology & Drug Design 106 (1), e70156 , 2025 2025 Citations: 2
Development of new anticancer thiadiazole-sulfonamides as dual EGFR/carbonic anhydrase inhibitors IH Eissa, H Elkady, WE Elgammal, HA Mahdy, HS Elshennawy, ... Future Medicinal Chemistry 17 (9), 1023-1038 , 2025 2025 Citations: 8
Anti-breast cancer potential of thieno-pyrimidine derivatives as VEGFR-2 inhibitors AA Alsfouk, MMS Al Ward, MA Al-Qadhi, SA El-Metwally, RG Yousef, ... Future Medicinal Chemistry 17 (7), 803-818 , 2025 2025 Citations: 5
MOST CITED SCHOLAR PUBLICATIONS
Biosynthesis of copper nanoparticles using aqueous Tilia extract: antimicrobial and anticancer activities R Hassanien, DZ Husein, MF Al-Hakkani Heliyon 4 (12) , 2018 2018 Citations: 209
Green-synthesized copper nano-adsorbent for the removal of pharmaceutical pollutants from real wastewater samples DZ Husein, R Hassanien, MF Al-Hakkani Heliyon 5 (8) , 2019 2019 Citations: 152
Eco‐friendly approach to synthesize selenium nanoparticles: photocatalytic degradation of sunset Yellow Azo Dye and anticancer activity R Hassanien, AAI Abed‐Elmageed, DZ Husein ChemistrySelect 4 (31), 9018-9026 , 2019 2019 Citations: 124
Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects EB Elkaeed, RG Yousef, H Elkady, IMM Gobaara, BA Alsfouk, DZ Husein, ... Molecules 27 (14), 4606 , 2022 2022 Citations: 119
Adsorption and removal of mercury ions from aqueous solution using raw and chemically modified Egyptian mandarin peel DZ Husein Desalination and Water treatment 51 (34-36), 6761-6769 , 2013 2013 Citations: 96
Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study DZ Husein, R Hassanien, M Khamis RSC Advances 11 (43), 27027-27041 , 2021 2021 Citations: 90
Immobilization of Ni and Cd in soil by biochar derived from unfertilized dates M Ehsan, MA Barakat, DZ Husein, SM Ismail Water, Air, & Soil Pollution 225 (11), 2123 , 2014 2014 Citations: 64
Facile synthesis of activated biochar/BiVO4 heterojunction photocatalyst to enhance visible light efficient degradation for dye and antibiotics: applications and mechanisms T Wang, J Cai, J Zheng, K Fang, I Hussain, DZ Husein Journal of Materials Research and Technology 19, 5017-5036 , 2022 2022 Citations: 61
Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: Disposing of waste with waste T Wang, DZ Husein Environmental Science and Pollution Research 30 (4), 8928-8955 , 2023 2023 Citations: 59
The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches EB Elkaeed, RG Yousef, H Elkady, IMM Gobaara, AA Alsfouk, DZ Husein, ... Processes 10 (7), 1391 , 2022 2022 Citations: 55
New Anticancer Theobromine Derivative Targeting EGFR WT and EGFR T790M : Design, Semi-Synthesis, In Silico, and In Vitro Anticancer Studies EB Elkaeed, RG Yousef, H Elkady, AA Alsfouk, DZ Husein, IM Ibrahim, ... Molecules 27 (18), 5859 , 2022 2022 Citations: 54
(E)-N-(3-(1-(2-(4-(2, 2, 2-Trifluoroacetamido) benzoyl) hydrazono) ethyl) phenyl) nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor … RG Yousef, H Elkady, EB Elkaeed, IMM Gobaara, HA Al-ghulikah, ... Molecules 27 (22), 7719 , 2022 2022 Citations: 48
In silico , in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative EB Elkaeed, RG Yousef, H Elkady, ABM Mehany, BA Alsfouk, DZ Husein, ... Journal of Biomolecular Structure and Dynamics 41 (16), 7986-8001 , 2023 2023 Citations: 47
New theobromine derivative as apoptotic anti-triple-negative breast cancer targeting EGFR protein: CADD story IH Eissa, RG Yousef, H Elkady, EB Elkaeed, DZ Husein, IM Ibrahim, ... Journal of Molecular Structure 1294, 136336 , 2023 2023 Citations: 46
Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2, 4-diones targeting VEGFR-2 and apoptosis pathway MS Taghour, H Elkady, WM Eldehna, N El-Deeb, AM Kenawy, ... PLOS ONE 17 (9), e0272362 , 2022 2022 Citations: 44
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers IH Eissa, RG Yousef, H Elkady, EB Elkaeed, AA Alsfouk, DZ Husein, ... Computational Biology and Chemistry 107, 107953 , 2023 2023 Citations: 42
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach IH Eissa, RG Yousef, EB Elkaeed, AA Alsfouk, DZ Husein, IM Ibrahim, ... Plos one 18 (3), e0282586 , 2023 2023 Citations: 37
Enhancing the performance of microbial desalination cells using δMnO2/graphene nanocomposite as a cathode catalyst A Elawwad, M Ragab, A Hamdy, DZ Husein Journal of Water Reuse and Desalination 10 (3), 214-226 , 2020 2020 Citations: 36
Adsorption of cadmium (II) onto watermelon rind under microwave radiation and application into surface water from Jeddah, Saudi Arabia DZ Husein, E Aazam, M Battia Arabian Journal for Science and Engineering 42 (6), 2403-2415 , 2017 2017 Citations: 36
Rationale design and synthesis of new apoptotic thiadiazole derivatives targeting VEGFR-2: computational and in vitro studies WE Elgammal, H Elkady, HA Mahdy, DZ Husein, AA Alsfouk, BA Alsfouk, ... RSC advances 13 (51), 35853-35876 , 2023 2023 Citations: 32
