TL;DR
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.
Four new 1,3,4-oxadiazole derivatives (L1-L4) were synthesized through a four-step synthetic pathway involving hydrazide formation, cyclization to the 1,3,4-oxadiazole ring, hydrazination, and hydrazone formation by condensation with appropriate aldehydes. Their anticancer potential against esophageal adenocarcinoma (S...
Dysregulation of the phosphoinositide 3‐kinase (PI3K) signalling pathway plays a critical role in breast cancer progression, therapy resistance, and poor clinical outcomes, highlighting the need for novel PI3K‐targeted therapeutic agents. This investigation utilized an integrated computational drug discovery framew...
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...
Liver cancer is one of the most common malignant tumors, accounting for about 906,000 new cases and 830,000 deaths globally each year. To combat cancer, researchers are looking for novel supplementary or alternative therapies, such as targeted approaches. A computational modeling technique that has new potential for ca...
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...
An integrative in-silico pipeline supports the XN-MT conjugate as a potential candidate for further in-vitro studies and preclinical development in breast cancer therapy targeting CDK4.
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