Khlood A. Abdeljawaad

Al Minya, MN, Egypt

Last Updated: 09/26/2026

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Found 17 publications

pH modulates amyloid-β42 conformation in lipid membranes: evidence from circular dichroism, Raman spectroscopy, and molecular dynamics simulations.

pH modulates amyloid-β42 conformation in lipid membranes: evidence from circular dichroism, Raman spectroscopy, and molecular dynamics simulations.

Journal: Journal of biomolecular structure & dynamics

Published: October 14, 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

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

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

Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.

Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.

Journal: Journal of molecular graphics & modelling

Published: May 25, 2024

Naturally Occurring Plant-Based Anticancerous Candidates as Potential ERK2 Inhibitors: In-Silico Database Mining and Molecular Dynamics Simulations.

Naturally Occurring Plant-Based Anticancerous Candidates as Potential ERK2 Inhibitors: In-Silico Database Mining and Molecular Dynamics Simulations.

Journal: Chemistry & biodiversity

Published: May 15, 2024

In-Silico Mining of the Toxins Database (T3DB) towards Hunting Prospective Candidates as ABCB1 Inhibitors: Integrated Molecular Docking and Lipid Bilayer-Enhanced Molecular Dynamics Study.

In-Silico Mining of the Toxins Database (T3DB) towards Hunting Prospective Candidates as ABCB1 Inhibitors: Integrated Molecular Docking and Lipid Bilayer-Enhanced Molecular Dynamics Study.

Journal: Pharmaceuticals (Basel, Switzerland)

Published: June 12, 2023

Pyronaridine as a Bromodomain-Containing Protein 4-N-Terminal Bromodomain (BRD4-BD1) Inhibitor: In Silico Database Mining, Molecular Docking, and Molecular Dynamics Simulation.

Pyronaridine as a Bromodomain-Containing Protein 4-N-Terminal Bromodomain (BRD4-BD1) Inhibitor: In Silico Database Mining, Molecular Docking, and Molecular Dynamics Simulation.

Journal: Molecules (Basel, Switzerland)

Published: June 10, 2023

SuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study.

SuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study.

Journal: PloS one

Published: May 18, 2023

Potential drug candidates as P-glycoprotein inhibitors to reverse multidrug resistance in cancer: an in silico drug discovery study.

Potential drug candidates as P-glycoprotein inhibitors to reverse multidrug resistance in cancer: an in silico drug discovery study.

Journal: Journal of biomolecular structure & dynamics

Published: March 08, 2023

Chetomin, a SARS-CoV-2 3C-like Protease (3CLpro) Inhibitor: In Silico Screening, Enzyme Docking, Molecular Dynamics and Pharmacokinetics Analysis.

Chetomin, a SARS-CoV-2 3C-like Protease (3CLpro) Inhibitor: In Silico Screening, Enzyme Docking, Molecular Dynamics and Pharmacokinetics Analysis.

Journal: Viruses

Published: November 16, 2022

In silico drug discovery of SIRT2 inhibitors from natural source as anticancer agents.

In silico drug discovery of SIRT2 inhibitors from natural source as anticancer agents.

Journal: Scientific reports

Published: September 04, 2022

Showing 1-12 of 17

Last Updated: 09/26/2026