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 of the HSP90AA1.

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

Colorectal cancer (CRC) remains a major health burden worldwide, motivating the search for safe and effective small‐molecule therapeutics. Here, we report an integrated chemoinformatics study on 34 dimedone‐derived compounds active against HT‐29 colon cancer cells. RDKit was used to compute 174 descriptors, and a wrapper selection with Hyperopt (TPE) identified a four‐descriptor multiple linear regression model (PEOE_VSA11, PEOE_VSA7, VSA_EState10, fr_NH1) that explained the biological variance well ( R 2  = 0.759; adjusted R 2  = 0.705; F  = 14.16, p  = 2.16 × 10 − 5 ) with minimal multicollinearity (VIF ≈ 1). Positively weighted van der Waals surface and electrotopological descriptors were the dominant drivers of potency, whereas fr_NH1 contributed slightly negatively. Guided by these trends, we designed derivatives Z7 and Z9, predicted to improve potency while maintaining reasonable developability. Molecular docking against the receptor tyrosine kinase c‐MET showed strong binding for the reference M34 (−9.3 kcal/mol) and favorable binding for Z9 (−8.0 kcal/mol) through complementary hydrophobic and electrostatic contacts. One hundred nanosecond GROMACS simulations indicated that both cMET_M34 and cMET_Z9 complexes are dynamically stable; Z9 promotes sustained one‐to‐two hydrogen bonds and a gradual reduction in solvent accessibility, consistent with deeper burial. A reinforced convergence analysis confirms that the 100 ns trajectories are well equilibrated.

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.