TL;DR
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 colorectal cancer.
Findings support the Hydrazide–hydrazone derivatives' potential as EGFR kinase inhibitors, with M3 emerging as a particularly promising lead compound.
Overall, this study identifies MIH-36 as a promising lead compound with a multifaceted anticancer activity profile, associated with reduced proliferation, migration, and survival of breast cancer cells, potentially through modulation of VEGFR-2-associated pathways.
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...
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...
This in silico study suggests that CMBA warrants further investigation as a potential lead compound for breast cancer–related drug discovery, however, further experimental validation through in vitro and in vivo studies is required to confirm its predicted biological activity and therapeutic relevance.
Overall, 5f was computationally prioritized based on its favorable predicted EGFR interactions and sustained association over the investigated simulation timescale, while its physicochemical and pharmacokinetic limitations indicate the need for further structural optimization and experimental validation.
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