Breast cancer, which has been one of the most frequently diagnosed cancers worldwide for decades, continues to defy treatment. While researching a remedy to this problem, it was discovered that mTOR has a strong association with breast cancer. Uncontrolled activation of mTOR is shown in a variety of different cancer, making it a critical target for cancer treatment. Inhibition of the mTOR protein kinase can cause autophagic cell death. It is known that covalent inhibitors have become a prominent issue in drug discovery, with covalent inhibitors focusing on [Formula: see text]-unsaturated carbonyl molecules. Structural modifications to [Formula: see text]-unsaturated carbonyl may be one of the finest avenues for developing the best breast cancer medication. This review article discusses recent research on natural and synthetic [Formula: see text]-unsaturated carbonyls and their anti-cancer properties targeting on mTOR, with SAR to showcase the efficacy of synthetic natural products compared to parental compounds using both biological assays and in silico studies.
For decades, influenza virus infection has been a serious health concern due to seasonal epidemics and pandemics, and it is continuing on the rise today, yet there is no gold-standard medication available for treating influenza viral infection. As a result, better influenza medicine is necessary to prevent illness. The purpose of this work was to investigate how effective usnic acid derivatives were as antiviral medications against the influenza virus in a computational approach. To discover the prospective medication as an anti-influenza agent, we employed pharmacophore-based molecular docking, ADMET, and drug-likeness studies, CYP isoform analysis and MD simulation approaches. Using pharmacophore filtering processes, twenty-three (23) usnic acid derivatives were acquired from an in-house database of 340 usnic acid derivatives. A docking simulation on the Influenza A H1N1 polymerase resulted in four molecules with a high affinity for the protein. The pharmacokinetics and drug-likeness predictions yielded two hit compounds, which were then subjected to cytochrome P450 enzyme screening to provide the lead molecule, denoted as compound-4. In addition, MD simulation of lead compound (Compound-4) was performed to verify the stability of the docked complex and the binding posture acquired in docking experiments. The findings revealed that compound-4 is a promising option for antiviral treatment of influenza illness in the future.
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