Khaled Barakat

University of Alberta — Canada

Computer Science · Physical Sciences

36h-index3.9kcitations175works2.62yr avg
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Research Topics

Computational Drug Discovery Methods(39), Cardiac electrophysiology and arrhythmias(20), Receptor Mechanisms and Signaling(18), Cancer Immunotherapy and Biomarkers(17), DNA Repair Mechanisms(15)

Publications175 total

Multiscale computational analysis reveals enhanced allosteric modulation of Nav1.5 by dual binding of dapagliflozin and ertugliflozin
Scientific Reports·2025Open Access
Harnessing Deep Learning and Generative AI for Molecular Docking Simulations: Tools, Challenges, and Future Directions
IntechOpen eBooks·2025Open Access
A chemoproteomic strategy for identifying protein covalent binding targets of clozapine: An approach for advancing clozapine toxicity research
Toxicology Letters·2025Open Access
Structural Insights into the Binding Modes of SHP2 Allosteric Inhibitors
2025Open Access
Multiscale Computational Analysis of Nav1.5 Modulation by SGLT2 Inhibitors Dapagliflozin and Ertugliflozin: Dual Binding Enhances Allosteric Effects over Single Occupancy
2025Open Access
Neoantigen mRNA Cancer Vaccines: How Deep Learning Is Advancing Design and Breaking Barriers
IntechOpen eBooks·2025Open Access
Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications
Pharmaceutics·2025Open Access
Therapeutic potential of TIM-3 inhibition in cancer, viral infections, and autoimmune disorders
The International Journal of Biochemistry & Cell Biology·2025· 2 cited
Phosphatase Dysregulation in Cancer: Signaling Pathways and Therapeutic Opportunities
MedComm – Oncology·2025· 4 citedOpen Access
Angiostatin—a novel SARS-CoV-2 inhibitor and biomarker underlying COVID-19 pathophysiology
Journal of Thrombosis and Haemostasis·2025
Designing a multi-neoantigen vaccine for melanoma: Integrating immunoinformatics and biophysics methods
Computers in Biology and Medicine·2025· 1 cited
Epigenetic Control of TERRA by FTSJ3 is Critical for Telomerase-Driven Cancers
2025· 2 cited
Challenging paradigms: utilizing pancreatic cancer organoids to advance personalized medicine
HPB·2025
Cardioprotective effect of 19,20-epoxydocosapentaenoic acid (19,20-EDP) in ischaemic injury involves direct activation of mitochondrial sirtuin 3
Cardiovascular Research·2024· 3 citedOpen Access
The sodium/glucose cotransporter 2 inhibitor Empagliflozin inhibits long QT 3 late sodium currents in a mutation specific manner
Journal of Molecular and Cellular Cardiology·2024· 7 citedOpen Access
Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants
Frontiers in Molecular Biosciences·2024Open Access
Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification
Journal of Molecular Graphics and Modelling·2024· 3 cited
Identification of aryl hydrocarbon receptor allosteric antagonists from clinically approved drugs
Drug Development Research·2024· 5 citedOpen Access
Modulation of aryl hydrocarbon receptor activity by tyrosine kinase inhibitors (ponatinib and tofacitinib)
Archives of Biochemistry and Biophysics·2024· 5 citedOpen Access
Targeting cytotoxic lymphocyte antigen 4 (CTLA-4) in breast cancer
European journal of medical research·2024· 14 citedOpen Access
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Frequent Co-authors

Jack A. Tuszyński(17), Michael Houghton(12), D. Lorne Tyrrell(10), Marawan Ahmed(9), Aravindhan Ganesan(7), Subha Kalyaanamoorthy(5), Yasser Tabana(5), Dinesh Babu(4), Tae Chul Moon(4), Arno G. Siraki(4), Shokrollah Elahi(4), Adrian Egli(4), Deanna M. Santer(4), Daire O’Shea(4), Isobel Okoye(3), F. G. West(3), Rakesh Bhat(3), Michael Joyce(3), Nina Khanna(3), Deepali Kumar(3)