Publications by authors named "Mahmoud A A Ibrahim"

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Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study.
Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom, Mohamed A El-Tayeb, Shahzeb Khan, Mahmoud A A Ibrahim

ChemistryOpen· December 2025

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In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment.
Doaa G M Mahmoud, Gamal A H Mekhemer, Mohamed-Elamir F Hegazy, Jabir H Al-Fahemi, Mahmoud A A Ibrahim

ChemistryOpen· November 2025

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Insights from integrated covalent docking and molecular dynamics simulations of nirmatrelvir analogs as potential SARS-CoV-2 M inhibitors.
Mahmoud A A Ibrahim, Doaa M A Khaled, Doaa G M Mahmoud, Alaa H M Abdelrahman, Peter A Sidhom

Sci Rep· November 2025

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On the performance of pure and group 2B transition metal-doped metal oxide nanocages as single-atom catalysts for the hydrogen storage process: a DFT study.
Mohammed N I Shehata, Lamiaa A Mohamed, Hu Yang, Tamer Shoeib, Jabir H Al-Fahemi, Mahmoud A A Ibrahim

RSC Adv· November 2025

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Design, Synthesis, Biological Evaluation, and In Silico Study of Tetrahydropyridines as Prospective Monoamine Oxidase Inhibitors.
Obaid Ur Rehman Khan, Bilal Ahmad Khan, Syeda Shamila Hamdani, Saquib Jalil, Peter A Sidhom, Khalid Elfaki Ibrahim, Mahmoud A A Ibrahim

ChemistryOpen· October 2025

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Adsorption Tendency of Boron Oxide (BO) Nanocarrier toward Some Nucleobases and Their Nucleoside-Based Anticancer Drugs: A Comparative Density Functional Theory Study.
Al-Shimaa S M Rady, Peter A Sidhom, Lamiaa A Mohamed, Khalid Elfaki Ibrahim, Shahzeb Khan, Mahmoud A A Ibrahim

ACS Omega· October 2025

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pH modulates amyloid-42 conformation in lipid membranes: evidence from circular dichroism, Raman spectroscopy, and molecular dynamics simulations.
Khlood A A Abdeljawaad, Yersultan Arynbek, Kahramon Mamatkulov, Huy Duc Le, Mahmoud A A Ibrahim

J Biomol Struct Dyn· October 2025

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Cordypyridones E-J: Antibiofilm 2-Pyridone Alkaloids from the Nematode Antagonistic Fungus .
Jan-Peer Wennrich, Caren Holzenkamp, Sara Fushimi, Mahmoud A A Ibrahim, Samad Ashrafi

J Nat Prod· October 2025

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Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations.
Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom, Mohamed A El-Tayeb, Shahzeb Khan, Mahmoud A A Ibrahim

PLoS One· October 2025

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Structural and Energetic Insights into the Binding of - and -Arginine Analogs with Neuropilin-1 (NRP1): Molecular Docking, Molecular Dynamics and DFT Calculations.
Mahmoud A A Ibrahim, Dina E M Mohamed, Khlood A A Abdeljawaad, Alaa H M Abdelrahman, Shaban R M Sayed

Cell Biochem Biophys· September 2025

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Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications.
Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Munazza Idrees, Mohamed A El-Tayeb, Mahmoud A A Ibrahim

J Mol Graph Model· September 2025

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Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations.
Stève-Jonathan Koyambo-Konzapa, Berthelot S D Ramlina Vamhindi, Bekzod Khudaykulov, Peter A Sidhom, Shahzeb Khan, Mahmoud A A Ibrahim

PLoS One· September 2025

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MD-enhanced DFT investigation of β-cyclodextrin as drug delivery system for Ampyra drug.
Al-Shimaa S M Rady, Peter A Sidhom, Lamiaa A Mohamed, Khalid Elfaki Ibrahim, Shahzeb Khan, Mahmoud A A Ibrahim

RSC Adv· September 2025

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Targeting the hsa_circ_0000253/miR-7/COL5A2 Axis: Unveiling CCT-018159's Role in Halting Osteosarcoma Progression.
Xu Guo, Xiangrui Zhu, Xin Tian, Yunfeng Dai, Batchimeg Tsedenbal, Mahmoud A A Ibrahim

J Biochem Mol Toxicol· September 2025

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Hydration properties of belite cement prepared by lime-hydrothermal treatment of Saudi basaltic volcanic ash and glass.
Tamer H A Hasanin, Alaa Muqbil Alsirhani, Mahmoud A A Ibrahim, Yogesh K Ahlawat, M A Tantawy

Sci Rep· August 2025

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Interactions of hypervalent IF and XeFO molecules σ-hole site with Lewis bases and anions: a comparative study.
Mahmoud A A Ibrahim, Asmaa M M Mahmoud, Rehab R A Saeed, Mohammed N I Shehata, Tamer Shoeib

RSC Adv· August 2025

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Hydrothermal synthesis of FeO-AgO nanocomposites supported on pristine, N/S doped graphene oxide for photocatalytic and biological applications.
Safeena Zafar, Bilal Ahmad Khan, Ikhtiar Ahmad, Muhammad Naeem Ahmed, Rasool Khan, Mahmoud A A Ibrahim

RSC Adv· August 2025

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Dynamic process of UV-aging polystyrene microplastics, simultaneous adsorption of drugs, and subsequently coagulative removal together.
Pan Hu, Wenxiao Ren, Zhonghua Xi, Jun Cai, Mahmoud A A Ibrahim

J Hazard Mater· July 2025

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Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations.
Mahmoud A A Ibrahim, Alaa M A Hassan, Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom

J Trop Med· July 2025

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Mining of the Streptome Database for Hunting Putative Candidates to Allosterically Inhibit the Dengue Virus (Serotype 2) RdRp.
Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom, Tarad Abalkhail, Shahzeb Khan, Mahmoud A A Ibrahim

Pharmaceuticals (Basel)· July 2025

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Exploring the Adsorption Features of Furan and 1,n-Dioxane as Environmental Toxins on Two-Dimensional RuC Nanosheet: A DFT Study.
Amna H M Mahmoud, Muhrail E S Aziz, Abdallah I M Rabee, Mohamed A El-Tayeb, Gamal A H Mekhemer, Mahmoud A A Ibrahim

ChemistryOpen· June 2025

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Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.
Khlood A A Abdeljawaad, Alaa H M Abdelrahman, Peter A Sidhom, Hatem Tallima, Tamer Shoeib, Mahmoud A A Ibrahim

J Mol Graph Model· June 2025

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The use of the white biotechnology toolkit to edit natural purines for studying their anticancer activity via mTOR pathway.
Ahmed M Younis, Ghada Attia, Mohamed M Saleh, Mahmoud A A Ibrahim, Mohamed-Elamir F Hegazy, Abdel-Rahim S Ibrahim

Bioorg Chem· June 2025

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Hunting potential SIRT2 inhibitors towards cancer treatment: Drug repurposing, molecular dynamics, and binding energy computations.
Mahmoud A A Ibrahim, Khlood A A Abdeljawaad, Alaa H M Abdelrahman, Grigory Arzumanyan, Gamal A H Mekhemer

Biochem Biophys Res Commun· May 2025

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"Triazole-linked thiazolidinedione-Benzothiazole hybrids: Design and biological evaluation as AChE inhibitors".
Aya M Almatary, Mohammad M Al-Sanea, Eman E Nasr, Abdullah Haikal, Gary S Thompson, Mahmoud A A Ibrahim

Bioorg Chem· April 2025

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