Muhammad I. Ismail

Cairo Suez Desert Road
Cairo, C 11837, Egypt

Last Updated: 09/26/2026

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Found 12 publications

Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design.

Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design.

Journal: Computational biology and chemistry
Published: June 04, 2026

Structural Optimization and MD Simulation Study of Benzimidazole Derivatives as Potent Mutant FLT3 Kinase Inhibitors Targeting AML.

Structural Optimization and MD Simulation Study of Benzimidazole Derivatives as Potent Mutant FLT3 Kinase Inhibitors Targeting AML.

Journal: Archiv der Pharmazie
Published: January 20, 2025

Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants.

Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants.

Journal: PloS one
Published: November 27, 2024

In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches.

In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches.

Journal: Molecules (Basel, Switzerland)
Published: November 29, 2022

Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies.

Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies.

Journal: Molecules (Basel, Switzerland)
Published: August 10, 2021

Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization.

Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization.

Journal: Molecules (Basel, Switzerland)
Published: May 22, 2021

Identification of tetracycline combinations as EphB1 tyrosine kinase inhibitors for treatment of neuropathic pain.

Identification of tetracycline combinations as EphB1 tyrosine kinase inhibitors for treatment of neuropathic pain.

Journal: Proceedings of the National Academy of Sciences of the United States of America
Published: February 25, 2021

Cyclodextrin Complex Formation with Water-Soluble Drugs: Conclusions from Isothermal Titration Calorimetry and Molecular Modeling.

Cyclodextrin Complex Formation with Water-Soluble Drugs: Conclusions from Isothermal Titration Calorimetry and Molecular Modeling.

Journal: AAPS PharmSciTech
Published: February 16, 2021

Facilitating SARS CoV-2 RNA-Dependent RNA polymerase (RdRp) drug discovery by the aid of HCV NS5B palm subdomain binders: In silico approaches and benchmarking.

Facilitating SARS CoV-2 RNA-Dependent RNA polymerase (RdRp) drug discovery by the aid of HCV NS5B palm subdomain binders: In silico approaches and benchmarking.

Journal: Computers in biology and medicine
Published: February 07, 2021

Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study.

Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study.

Journal: Computers in biology and medicine
Published: December 24, 2020

Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking.

Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking.

Journal: Frontiers in chemistry
Published: August 10, 2020

Discovery of 5-aryl-3-thiophen-2-yl-1H-pyrazoles as a new class of Hsp90 inhibitors in hepatocellular carcinoma.

Discovery of 5-aryl-3-thiophen-2-yl-1H-pyrazoles as a new class of Hsp90 inhibitors in hepatocellular carcinoma.

Journal: Bioorganic chemistry
Published: April 22, 2019
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Last Updated: 09/26/2026