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Note for: In Silico Screening Identifies a Novel Potential PARP1 Inhibitor Targeting Synthetic Lethality in Cancer Treatment_2015 Doi: 10.3390/ijms17020258 Overview -           Using computational approach to identify new PARP1 inhibitors -           11,247 compounds -- > ZINC67913374 -           Achieved better grid score -- > -86.8 -           Amber score -- > -51.42 -           Binding free energy -- > -177.28 kJ/mole; olaparib -- > -159.16 kJ/mol   Method 3D structure -- > 4UND Inhibitor in the complex -- > BMN673 Chimera -- > prepare for docking -           Solvent remove -           Non-complexed ions remove - ...

Note for: Computer-Aided Drug Design of Bioactive Natural Products (doi: 10.2174/1568026615666150506151101 ) The associated data mining tools are useful for creating databases, and molecular docking is capable of identifying potential targets by docking drugs to large libraries of proteins. The process of hit identification can be performed using high throughput screening (HTS) and virtual screening. Virtual screening is an effective means of searching for potential compounds by using computational approaches. One widely used computational method in this process is molecular docking. Active compounds with good binding affinity to the target, represented by a docking score. Privileged structures are defined as molecular substructures that are capable of binding to a diverse array of receptors, and the modification of these substructures can provide an alternative approach to the discovery of novel receptor agonists and antagonists. Diverse types of privileged st...

Note for: The Notch inhibitor cowanin accelerates nicastrin degradation (doi: 10.1038/s41598-018-23698-4) Notch alteration contributes to carcinogenesis. Therefore, it could be used as the target to treat the cancer. Using cell-based system to screen compound from Garcinia speciosa. 1/12 was found to inhibit notch signaling pw. HES1 and HES5 are the targets. Cowanin decreases HES1 and HES5 protein level. Cytotoxic to leukemic HPB-ALL. Notch signaling - many fundamental process; 1.proliferation 2.stem cell maintenance 3.differentiation (well just like wnt signaling pw) It is important for neuronal diff. It has been regulated through hairy and enhancer of split 1 ( HES1 ), HES5 and HES related ( HESR/HEY ) family genes. Aberration in Notch signaling participates in both multiple hematologic and solid malignancies. Notch signaling is activated by interaction between the ligand-expressing cell and the signal-receiving cell. Various Notch inhibitors; ...

Note: p38 inhibitor inhibits the apoptosis of cowanin-treated human colorectal adenocarcinoma cells (doi: 10.3892/ijo.2018.4353) Cowanin is pure cmp. from Garcinia cowa (Chamuay); Crude extract from tree; 1. antitimor activity 2. inflmmation induction 3. antibacterial activity 4. anti-inflammatory activity 5. antimalarial activity Purpose of this study, 1. effects of cowanin on apoptosis induction 2. effect on apoptosis-related protein kinase 3.mitogen-activated protein kinase Target cell line -- LoVo human colorectal cancer cell line Assay test; 1. MTT assay (viability assay) 2. Nuclear morphological change by Hoe staining 3. Mitochondrial membrane potential by JC-1 staining Cowanin inhibits cell proliferation and induced cell dead via apoptosis pw. Cowanin induce all apoptotic related molecules through MAPK and Akt signaling pw. Therefore, the author suggested that cowanin might be a good candidate to treat colorectal cancer. T...