F. Khalil

Molecular Modeling of Novel Hydrazide–Hydrazone Derivatives Bearing 5H-Chromen-5-one against HCT116 Human Colon Carcinoma Cells

An integrated computational investigation of 44 hydrazide–hydrazone derivatives sharing a common 5H-chromen-5-one scaffold and evaluated for anticancer activity against HCT116 human colon carcinoma cells identifies S8 as a promising lead compound for further development as a potential anticancer agent targeting colorec...

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

The utility of integrated in silico methodologies in enabling the rational design of TRIM24-targeted agents for prostate cancer therapy is highlighted.

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.

Design of novel derivatives of 1,3,4-thiadiazole against the α-amylase enzyme using 3D-QSAR, ADMET evaluation, docking analysis, molecular dynamic simulations and MM-PBSA approaches

Findings suggest that PR1 and PR2 are promising candidates for advanced antidiabetic drug development, exhibiting predicted enhanced inhibitory activities and favorable pharmacokinetic and toxicological profiles.