Journal: Pharmaceuticals

Article Title: Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts

doi: 10.3390/ph17111420

Figure Lengend Snippet: Inhibitory activities of compounds inhibiting renal cell proliferation or HIPK2.

Article Snippet: Abemaciclib Mesylate (LY2835219, CAS ID: 1231930-82-7) was purchased from Shanghai Aladdin Biochemical Technology Co., Ltd. (Shanghai, China).

Techniques:

Journal: Pharmaceuticals

Article Title: Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts

doi: 10.3390/ph17111420

Figure Lengend Snippet: Interaction diagrams derived from 200 ns MD simulation trajectories, depicting plots of HIPK2 with Abemaciclib and CHR-6494. The blue regions represent Abemaciclib–HIPK2, while the red regions represent CHR-6494-HIPK2. ( A ) The plot of RMSD values over 200 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2. ( B ) The plot of RMSF values over 200 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2. ( C ) The plot of RMSF values over 200 ns for Abemaciclib and CHR-6494. ( D ) The plot of hydrogen bond numbers over 200 ns for Abemaciclib and CHR-6494 bound to HIPK2. ( E ) The plot of binding energy from 120 to 140 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2, calculated by MM-PBSA. ( F ) The plot of ΔE MM (the total potential energy of the system) from 120 to 140 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2. ( G ) The plot of ΔE polar (polar interaction) from 120 to 140 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2. ( H ) The plot of ΔE nonpolar (nonpolar interaction) values from 120 to 140 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2. ( I ) The plot of interaction energy from 120 to 140 ns for Abemaciclib–HIPK2 and CHR-6494-HIPK2.

Article Snippet: Abemaciclib Mesylate (LY2835219, CAS ID: 1231930-82-7) was purchased from Shanghai Aladdin Biochemical Technology Co., Ltd. (Shanghai, China).

Techniques: Derivative Assay, Binding Assay

Journal: Pharmaceuticals

Article Title: Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts

doi: 10.3390/ph17111420

Figure Lengend Snippet: CHR-6494 and Abemaciclib suppress the proliferation and migration of TGF-β-induced NRK-49F cells. ( A ) Representative images of the colony formation assay. ( B ) Representative images of the cell scratch assay. ( C ) Quantitative data analysis of colony numbers for Abemaciclib and CHR-6494 in NRK-49F cells induced by 10 ng/mL of TGF-β. ( D ) Quantitative data analysis of cell migration distance for Abemaciclib and CHR-6494 in NRK-49F cells induced by 10 ng/mL of TGF-β. Data are presented as mean ± SEM, n = 3; “ns” stands for no significant difference, **** p < 0.0001, *** p < 0.001, ** p < 0.01, * p < 0.05 versus the Control + TGF-β group.

Article Snippet: Abemaciclib Mesylate (LY2835219, CAS ID: 1231930-82-7) was purchased from Shanghai Aladdin Biochemical Technology Co., Ltd. (Shanghai, China).

Techniques: Migration, Colony Assay, Wound Healing Assay, Control

Journal: Pharmaceuticals

Article Title: Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts

doi: 10.3390/ph17111420

Figure Lengend Snippet: CHR-6494 and Abemaciclib mitigate NF-κB activation in HK-2 cells treated with 10 ng/mL TNF-α for 24 h in vitro. ( A ) The expression levels of p-p65, p65, and IL-6 proteins were measured by Western blot analysis. ( B ) Quantification of the ratios of p-p65, p65, and IL-6 normalized to β-actin. ( C ) Quantification of the ratios of p-p65 normalized to p65. Data are presented as mean ± SEM, n = 3; ## p < 0.01, # p < 0.05 versus the Control group, **** p < 0.0001, *** p < 0.001, ** p < 0.01, versus the Control + TGF-β group.

Article Snippet: Abemaciclib Mesylate (LY2835219, CAS ID: 1231930-82-7) was purchased from Shanghai Aladdin Biochemical Technology Co., Ltd. (Shanghai, China).

Techniques: Activation Assay, In Vitro, Expressing, Western Blot, Control

Journal: Pharmaceuticals

Article Title: Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts

doi: 10.3390/ph17111420

Figure Lengend Snippet: CHR-6494 and Abemaciclib enhance TGF-β-induced apoptosis in NRK-49F cells treated with 10 ng/mL of TGF-β for 24 h in vivo. ( A , C ) Scattergram of Abemaciclib and CHR-6494 on the apoptosis and ( B , D ) quantitative data analysis of apoptotic NRK-49F. “0/+,4/+,8/+,12/+,18/+” means NRK-49F cells after TGF-β stimulation, treated with different concentrations of Abemaciclib or CHR-6494. ( E ) The expression levels of caspase 3 and cleaved caspase 3 proteins were measured by Western blot analysis. ( F ) Quantification of the ratios of cleaved caspase 3 normalized to caspase 3. Data are presented as mean ± SEM, n = 3; “ns” stands for no significant difference, *** p < 0.001, ** p < 0.01, * p < 0.05 versus the Control + TGF-β group.

Article Snippet: Abemaciclib Mesylate (LY2835219, CAS ID: 1231930-82-7) was purchased from Shanghai Aladdin Biochemical Technology Co., Ltd. (Shanghai, China).

Techniques: In Vivo, Expressing, Western Blot, Control

Journal: eLife

Article Title: Proliferative exhausted CD8 + T cells exacerbate long-lasting anti-tumor effects in human papillomavirus-positive head and neck squamous cell carcinoma

doi: 10.7554/eLife.82705

Figure Lengend Snippet: ( a ) Single-cell transcriptomic profiling of HNSCC tumor microenvironment (TME). Twenty cell clusters are identified, colored by cell types. ( b ) The proliferation status of P-Tex and epithelial cells in violin plot. ( c ) The kernel density estimate distribution of proliferation markers (CDK4 and MKI67) and epithelial cancer cell markers (KRT15 and CD24) in uniform manifold approximation and projection (UMAP) plots. ( d ) The overall survival rate of HPV + /HPV - HNSCC patients in The Cancer Genome Atlas (TCGA) cohort related to the expression levels of CDK4 gene, adjusted for age and gender. ( e ) The proportion of P-Texs, T-Tex, and TEFF clusters in HPV + and HPV - samples in TCGA cohort by using the deconvolution algorithm; statistics were assessed by Chi-square tests. Marker genes that were used to define cell clusters in ( a ) are deconvolved into the TCGA data to obtain the proportion of P-Texs, T-Tex, and Teff clusters in the TCGA cohort. ( f ) The cell viability of P-Tex and cancer epithelial cells assessed by CCK8 experiment after Abemaciclib treated in vitro. ***: p<0.001, **: p<0.01, *: p<0.05.

Article Snippet: Chemical compound, drug , Abemaciclib (LY2835219) , Topscience , Cat#T2381 , .

Techniques: Expressing, Marker, In Vitro

Journal: eLife

Article Title: Proliferative exhausted CD8 + T cells exacerbate long-lasting anti-tumor effects in human papillomavirus-positive head and neck squamous cell carcinoma

doi: 10.7554/eLife.82705

Figure Lengend Snippet:

Article Snippet: Chemical compound, drug , Abemaciclib (LY2835219) , Topscience , Cat#T2381 , .

Techniques: Sequencing, CCK-8 Assay, Software