Alaa M. Abdelrahman

Al Minya, MN 61519, Egypt

Last Updated: 09/26/2026

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Found 38 publications

Machine learning-assisted identification and validation of NRP1 inhibitors through molecular docking and dynamics simulations.

Machine learning-assisted identification and validation of NRP1 inhibitors through molecular docking and dynamics simulations.

Journal: Scientific reports
Published: May 06, 2026

Insights into SIRT2 inhibition from machine learning-assisted multi-level screening of the NCI database.

Insights into SIRT2 inhibition from machine learning-assisted multi-level screening of the NCI database.

Journal: Scientific reports
Published: March 18, 2026

Insights from integrated covalent docking and molecular dynamics simulations of nirmatrelvir analogs as potential SARS-CoV-2 Mpro inhibitors.

Insights from integrated covalent docking and molecular dynamics simulations of nirmatrelvir analogs as potential SARS-CoV-2 Mpro inhibitors.

Journal: Scientific reports
Published: July 16, 2025

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations.

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations.

Journal: PloS one
Published: June 12, 2025

Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study.

Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study.

Journal: ChemistryOpen
Published: June 12, 2025

In Silico Mining of the Streptome Database for Hunting Putative Candidates to Allosterically Inhibit the Dengue Virus (Serotype 2) RdRp.

In Silico Mining of the Streptome Database for Hunting Putative Candidates to Allosterically Inhibit the Dengue Virus (Serotype 2) RdRp.

Journal: Pharmaceuticals (Basel, Switzerland)
Published: June 11, 2025

Structural and Energetic Insights into the Binding of L- and D-Arginine Analogs with Neuropilin-1 (NRP1): Molecular Docking, Molecular Dynamics and DFT Calculations.

Structural and Energetic Insights into the Binding of L- and D-Arginine Analogs with Neuropilin-1 (NRP1): Molecular Docking, Molecular Dynamics and DFT Calculations.

Journal: Cell biochemistry and biophysics
Published: April 04, 2025

Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations.

Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations.

Journal: PloS one
Published: March 20, 2025

In Silico Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations.

In Silico Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations.

Journal: Journal of tropical medicine
Published: January 10, 2025

Hunting potential SIRT2 inhibitors towards cancer treatment: Drug repurposing, molecular dynamics, and binding energy computations.

Hunting potential SIRT2 inhibitors towards cancer treatment: Drug repurposing, molecular dynamics, and binding energy computations.

Journal: Biochemical and biophysical research communications
Published: January 05, 2025

Exploring marine natural products for identifying putative candidates as EBNA1 inhibitors: An insight from molecular docking, molecular dynamics, and DFT computations.

Exploring marine natural products for identifying putative candidates as EBNA1 inhibitors: An insight from molecular docking, molecular dynamics, and DFT computations.

Journal: Biochemical and biophysical research communications
Published: August 14, 2024

Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.

Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.

Journal: PloS one
Published: July 04, 2024
Showing 1-12 of 38

Last Updated: 09/26/2026