A. El Aissouq

In Silico Evaluation of 1-(Indolin-1-yl) Ethan-1-One Derivatives as Novel TRIM24 Inhibitors for Prostate Cancer

Multi-target analysis of 1,3,4-thiadiazolyl-thiazolidine-2,4-dione derivatives for type 2 diabetes mellitus: an integrated network pharmacology and molecular simulation study

Design of novel hydrazide–hydrazone derivatives targeting MGC803 gastric cancer cell line by integrating 3D-QSAR, ADMET, network pharmacology, docking, MD simulations and biological efficacy

A combined in silico approach including 3D-QSAR modeling, ADMET analysis, network pharmacology, docking, molecular dynamics and ligand transport evaluations, was applied to design new antiproliferative molecules, demonstrating a high predicted binding affinity and remarkable interaction profiles within the active site...

Chemoinformatics Study of Dimedone‐Derived Compounds as Inhibitors of Human Colon Cancer HT‐29

An integrated chemoinformatics study on 34 dimedone‐derived compounds active against HT‐29 colon cancer cells finds that derivatives Z7 and Z9, predicted to improve potency while maintaining reasonable developability, are designed to improve potency while maintaining reasonable developability.

An integrative computational strategy for antidiabetic drug discovery: From QSAR modeling to retrosynthesis

A comprehensive computational approach was used to identify novel ligands with potent inhibitory activity against various indenoquinoxaline-phenylacrylohydrazide hybrids, highlighting a promising lead compound for further in vitro and in vivo investigations targeting α-amylase inhibition.

A Comprehensive Computational Investigation of Novel Hydrazide–Hydrazone Derivatives as Potential EGFR Inhibitors for Gastric Cancer Treatment

Findings support the Hydrazide–hydrazone derivatives' potential as EGFR kinase inhibitors, with M3 emerging as a particularly promising lead compound.