Structure-based virtual screening, multi-score docking, and molecular dynamics simulation of novel small molecules targeting the epidermal growth factor receptor for potential management of oral squamous cell carcinoma

From virtual screening to cell-based assays: structure-guided identification of EGFR-targeting perimidine derivatives with anticancer activity.

QSAR Modeling, In-silico ADMET, Molecular Docking, Biological Efficacy and Retrosynthesis: Study of Potential Anti-cancer Agents with Inhibitory Effect on Liver Cancer Stem Cells

Computer-aided drug design of quinoxaline based selective oestrogen receptor α modulators for breast cancer therapy: molecular docking, MD simulation, MM-PBSA and ADME/T analysis.

Oestrogen receptor alpha (ERα) is a driver of hormone-dependent breast cancer, yet current therapies are often hindered by drug resistance and adverse effects. In this study, we developed a structure-based virtual screening workflow to identify novel quinoxaline derivatives as computationally prioritized potential ERα...

Molecular Modelling, Molecular Docking, Molecular Dynamic Simulations, MM-GBSA Study, and Pharmacokinetics Prediction of New Isatin-Sulfonamide Derivatives as Selective Carbonic Anhydrase CA IX Inhibitors

Hypoxia within solid tumors triggers upregulation of carbonic anhydrase IX (CA IX), a key enzyme that maintains pH homeostasis and supports tumor survival, invasion, and therapy resistance. Selective CA IX inhibition is considered a promising anticancer strategy, but current inhibitors often lack isoform selectivity. T...

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...

IN SILICO DESIGN AND MOLECULAR DYNAMICS EVALUATION OF 2-ARYL-SUBSTITUTED BENZOXAZOLE DERIVATIVES AS POTENTIAL EPIDERMAL GROWTH FACTOR RECEPTOR TYROSINE KINASE INHIBITORS

Objective: The epidermal growth factor receptor (EGFR) is a clinically established molecular target that plays a key role in the initiation and progression of multiple human cancers. This study aimed to rationally design and evaluate a series of 2-aryl-substituted benzimidazole, benzothiazole, and benzoxazole derivativ...