Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Primers used for RT-qPCR analysis. All primer sequences are shown in the 5′–3′ direction.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Analysis

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Workflow for the identification of a Bcl-2-targeting peptide. A library of 59,319 peptides was screened against Bcl-2 by molecular docking, and the selected peptides are further evaluated by MST assays, SAR analysis, and MD simulations. Based on the combined results, Peptide-1 was selected for subsequent in vitro studies.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Docking Assay, Analysis, In Vitro

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Predicted binding scores of Peptides 1–4 towards Bcl-2. The values represent docking scores calculated using the MOE GBVI/WSA dG scoring function.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Binding Assay, Docking Assay

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Predicted binding modes of Peptides 1–4 in the Bcl-2 binding pocket. (A, C, E, and G) Close-up views of the predicted binding conformations of Peptides 1–4 in the Bcl-2 pocket. Bcl-2 is shown as a gray cartoon, with key pocket residues shown as sticks and labelled. Peptides are presented as stick models in distinct colours, and dashed lines denote putative hydrogen-bond interactions. (B, D, F, and H) Surface views of the corresponding peptide-occupied Bcl-2 binding pocket.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Binding Assay

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: LigPlot + diagrams of the predicted interactions of Peptides 1–4 with Bcl-2. (A–D) Two-dimensional interaction maps of Peptides 1–4 bound to Bcl-2. The upper molecule in each panel represents the peptide, and the lower molecule represents Bcl-2. Hydrogen bonds are depicted as green dashed lines, whereas hydrophobic contacts are shown as red spoked arcs. Key residues involved in the predicted interactions are labelled.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques:

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Key intermolecular interactions between Peptides 1–4 and Bcl-2 predicted by molecular docking.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Docking Assay

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Molecular dynamics simulations of Bcl-2–Peptide-1 complex. (A) RMSD analysis derived from the MD trajectory of the Bcl-2–Peptide-1 complex. RMSD values were computed for the Bcl-2 subunit, bound Peptide-1, and the full complex from the same simulation trajectory. (B) RMSD distribution profiles of Bcl-2, Peptide-1, and the complex. (C) RMSF values of Bcl-2 residues in the complex. (D) Relative frequency distribution of RMSF values. (E) Time evolution of the Rg of the complex. (F) Relative frequency distribution of Rg values. (G) Number of intermolecular hydrogen bonds between Bcl-2 and Peptide-1 over time. (H) Time-dependent changes in total, hydrophobic, and hydrophilic SASA of the complex. (I) Relative frequency distributions of hydrophobic and hydrophilic SASA values. (J) Secondary structure changes of Bcl-2. (K) Secondary structure occupancy of Bcl-2 over the MD trajectory.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Analysis, Derivative Assay

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: MM/GBSA energy decomposition analysis of the Bcl-2–Peptide-1 complex. (A) Contributions of the major energy terms to the predicted binding free energy, including van der Waals (VDWAALS), electrostatic (EEL), polar solvation (EGB), nonpolar solvation (ESURF), gas-phase interaction (GGAS), solvation free energy (GSOLV), and total binding free energy (TOTAL). (B) Per-residue decomposition of the predicted binding energy contributions of Bcl-2 residues at the peptide interface. (C) Per-residue decomposition of the individual interaction components, including van der Waals, electrostatic, polar solvation, and nonpolar solvation energies.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Analysis, Binding Assay, Residue

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Free energy landscape of the Bcl-2–Peptide-1 complex derived from molecular dynamics simulations. (A) Two-dimensional free energy contour map constructed using RMSD and Rg as reaction coordinates. (B) Corresponding three-dimensional free energy surface plot. The colour scale represents the relative free energy, with lower-energy regions indicating more populated and conformationally relatively populated conformational states sampled during the simulation.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Derivative Assay, Construct

Journal: Journal of Enzyme Inhibition and Medicinal Chemistry

Article Title: Rational structure-guided identification of a Bcl-2-targeting peptide with antiproliferative effects on colorectal cancer cells

doi: 10.1080/14756366.2026.2747402

Figure Lengend Snippet: Effects of Peptide-1 on Bax and Bcl-2 expression in LoVo cells. (A) Relative mRNA expression levels of Bax and Bcl-2 determined by RT-qPCR after treatment with 1 and 10 μM Peptide-1. (B) Protein levels of Bax and Bcl-2 measured by ELISA following Peptide-1 treatment. *** p < 0.001 vs Control.

Article Snippet: The levels of Bax and Bcl-2 proteins were quantified using human Bax (Bcl-2 Associated X Protein) ELISA kit (Elabscience, Wuhan, China; E-EL-H0562) and human Bcl-2 (B-cell Leukemia/Lymphoma 2) ELISA kit (Elabscience, Wuhan, China; E-EL-H0114), respectively.

Techniques: Expressing, Quantitative RT-PCR, Enzyme-linked Immunosorbent Assay, Control