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

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.

Rational design of hybrid hydrazide-hydrazone/thiourea derivatives as potential VEGFR-2 targeting anticancer agents: synthesis, biological evaluation, and mechanistic insights into anticancer activity.

The development of novel anticancer agents capable of modulating pathways associated with tumor progression remains a critical strategy, particularly for aggressive breast cancer subtypes such as triple-negative breast cancer (TNBC). In this study, a new series of hydrazide-hydrazone/thiourea derivatives (MIH-31-46) wa...

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...

Atom-based 3D-QSAR, pharmacophore modelling and molecular dynamics guided identification of thienopyrimidinone derivatives targeting EGFR in breast cancer.

Breast cancer still ranks to be one of the primary causes of cancer-related death worldwide, underscoring the critical need for innovative targeted treatment agents with enhanced safety and efficacy. The current work examined Thienopyrimidinone-based derivatives as possible EGFR inhibitors for breast cancer treatment u...

Mechanistic Insights into Breast Cancer Targeting by 2-Oxo-2H-Chromene-7-yl 3-Methylbutanoate: An Integrated Computational Study

Computational Evaluation of Carbazole–Chalcone Urea and Thiourea Derivatives Against EGFR: Molecular Docking, Pharmacokinetic Profiling, Target Prediction, and Molecular Dynamics Simulation

A series of previously synthesized carbazole-based urea and thiourea derivatives (5a–5i) was subjected to an integrated computational investigation of their predicted interactions with epidermal growth factor receptor (EGFR) (PDB ID: 1M17) and their pharmacokinetic and dynamic behavior. Molecular docking yielded scores...