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Molecular Dynamics Inc compound 12
Compound 12, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/compounds+12/12+3+6%E2%80%99%E2%80%99+compound+glucoside+malonyl+quercetin/pm41204745-271-114-24
Average 86 stars, based on 1 article reviews
compound 12 - by Bioz Stars, 2026-10
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Related Articles

Biomarker Discovery:

Article Title: Mechanistic Insights into the Inhibition of Recombinant Hepatitis E Virus Papain-like Cysteine Protease by Khaya grandifoliola Hydro-Ethanolic Extract: UHPLC-MS Profiling, Enzyme Kinetics, Computational Modeling, and Cell-Based Assays
Article Snippet: .. Molecular dynamics simulations provided additional validation of the stable binding between HEV-ORF1 and both Quercetin 3-[rhamnosyl-(1→2)-α-L-arabinopyranoside] and Quercitrin. ..

Binding Assay:

Article Title: Mechanistic Insights into the Inhibition of Recombinant Hepatitis E Virus Papain-like Cysteine Protease by Khaya grandifoliola Hydro-Ethanolic Extract: UHPLC-MS Profiling, Enzyme Kinetics, Computational Modeling, and Cell-Based Assays
Article Snippet: .. Molecular dynamics simulations provided additional validation of the stable binding between HEV-ORF1 and both Quercetin 3-[rhamnosyl-(1→2)-α-L-arabinopyranoside] and Quercitrin. ..

Article Title: Comparative study of the chemical profile, cytotoxic activity, and molecular docking of Serenoa repens extract and a pharmaceutical product.
Article Snippet: .. In Silico docking and Molecular Dynamics Simulations showed that Compound 12 (Quercetin3-(6’’-malonyl)-Glucoside) and compound 37 (Luteolin 7-(6’’-malonylneohesperidoside) demonstrated strong inhibitory potential against CDK2, with high Glide XP scores indicating favorable binding affinities, further supported by MD simulations that confirmed stable interactions over time. ..

Article Title: Comparative study of the chemical profile, cytotoxic activity, and molecular docking of Serenoa repens extract and a pharmaceutical product
Article Snippet: .. In Silico docking and Molecular Dynamics Simulations showed that Compound 12 (Quercetin-3-(6’’-malonyl)-Glucoside) and compound 37 (Luteolin 7-(6’’-malonylneohesperidoside) demonstrated strong inhibitory potential against CDK2, with high Glide XP scores indicating favorable binding affinities, further supported by MD simulations that confirmed stable interactions over time. ..

Article Title: Discovery of indolinone-based covalent ULK1 inhibitors that suppressed autophagy and induced apoptosis against colorectal carcinoma.
Article Snippet: Unc-51 Like Autophagy Activating Kinase 1 (ULK1) is an essential regulator in the initiation of autophagy and represents a novel therapeutic target for colorectal cancer (CRC) treatment.. Herein, we developed a series of novel ULK1 covalent inhibitors through structure-based and medicinal chemistry optimizations.. Notably, compound 12i was synthesized and validated to form covalent bonds with ULK1, exhibiting pronounced selectivity and potent inhibitory activity (ULK1 IC50 = 4.7 μM).

In Silico:

Article Title: Comparative study of the chemical profile, cytotoxic activity, and molecular docking of Serenoa repens extract and a pharmaceutical product.
Article Snippet: .. In Silico docking and Molecular Dynamics Simulations showed that Compound 12 (Quercetin3-(6’’-malonyl)-Glucoside) and compound 37 (Luteolin 7-(6’’-malonylneohesperidoside) demonstrated strong inhibitory potential against CDK2, with high Glide XP scores indicating favorable binding affinities, further supported by MD simulations that confirmed stable interactions over time. ..

Article Title: Comparative study of the chemical profile, cytotoxic activity, and molecular docking of Serenoa repens extract and a pharmaceutical product
Article Snippet: .. In Silico docking and Molecular Dynamics Simulations showed that Compound 12 (Quercetin-3-(6’’-malonyl)-Glucoside) and compound 37 (Luteolin 7-(6’’-malonylneohesperidoside) demonstrated strong inhibitory potential against CDK2, with high Glide XP scores indicating favorable binding affinities, further supported by MD simulations that confirmed stable interactions over time. ..

Residue:

Article Title: Discovery of indolinone-based covalent ULK1 inhibitors that suppressed autophagy and induced apoptosis against colorectal carcinoma.
Article Snippet: Unc-51 Like Autophagy Activating Kinase 1 (ULK1) is an essential regulator in the initiation of autophagy and represents a novel therapeutic target for colorectal cancer (CRC) treatment.. Herein, we developed a series of novel ULK1 covalent inhibitors through structure-based and medicinal chemistry optimizations.. Notably, compound 12i was synthesized and validated to form covalent bonds with ULK1, exhibiting pronounced selectivity and potent inhibitory activity (ULK1 IC50 = 4.7 μM).

other:

Article Title: Sesquiterpenoids and Polyacetylenes From Notopterygium Incisum With Anti-Rheumatoid Arthritis Activity.
Article Snippet: This work was financially supported by the Open Project of the National Key Laboratory of Market Regulation (Metrology and Applications for FIGURE 7 | Molecular dynamics simulation analysis of seven selected ligand–protein complexes over 50 ns. (a) RMSD profiles of compound 8 with BTK (PDB ID: 8FLN), compound 12 with COX- 2 (5W58), and compound 9 with JAK3 (3LXK). (b) RMSD profiles of compounds 1, 8, and 12 in complex with DHODH (4IGH). (c) RMSD profile of compound (+)- 10 in complex with JAK1 (6AAH). (d) RMSF profiles of compounds 1, 8, and 12 in complex with DHODH (4IGH). (e) RMSF profile of compound 8 in complex with BTK (8FLN). (f) RMSF profile of compound 12 in complex with COX- 2 (5W58). (g) RMSF profile of compound (+)- 10 in complex with JAK1 (6AAH). (h) RMSF profile of compound 9 in complex with JAK3 (3LXK).

Mutagenesis:

Article Title: Molecular Hybridization-Inspired Optimization of Diarylbenzopyrimidines as HIV-1 Nonnucleoside Reverse Transcriptase Inhibitors with Improved Activity against K103N and E138K Mutants and Pharmacokinetic Profiles.
Article Snippet: .. The weight of male Sprague−Dawley rats after intragastric administration of compound 12d (dose of 183 mg/kg), compound 12n (dose of 82.0 mg/kg), and compound 12z (dose of 293.2 mg/kg) S3 Molecular dynamics simulation analysis Protein-Ligand RMSD of compound 12d complexed with WT RT Protein-Ligand RMSD of compound 12n complexed with WT RT Protein-Ligand RMSD of compound 12z complexed with WT RT S4 Protein-Ligand RMSD of compound 12d complexed with E138K mutant RT Protein-Ligand RMSD of compound 12n complexed with E138K mutant RT Protein-Ligand RMSD of compound 12z complexed with E138K mutant RT S5 Protein-Ligand RMSD of compound 12d complexed with K103N mutant RT Protein-Ligand RMSD of compound 12n complexed with K103N mutant RT Protein-Ligand RMSD of compound 12z complexed with K103N mutant RT S6 Figure S2 The correlation of the activity of the compounds in Table 4 against WT HIV-1 RT enzyme with their corresponding EC50 values in MT-4 cells Figure S3 Time-of-addition experiment. ..

Activity Assay:

Article Title: Molecular Hybridization-Inspired Optimization of Diarylbenzopyrimidines as HIV-1 Nonnucleoside Reverse Transcriptase Inhibitors with Improved Activity against K103N and E138K Mutants and Pharmacokinetic Profiles.
Article Snippet: .. The weight of male Sprague−Dawley rats after intragastric administration of compound 12d (dose of 183 mg/kg), compound 12n (dose of 82.0 mg/kg), and compound 12z (dose of 293.2 mg/kg) S3 Molecular dynamics simulation analysis Protein-Ligand RMSD of compound 12d complexed with WT RT Protein-Ligand RMSD of compound 12n complexed with WT RT Protein-Ligand RMSD of compound 12z complexed with WT RT S4 Protein-Ligand RMSD of compound 12d complexed with E138K mutant RT Protein-Ligand RMSD of compound 12n complexed with E138K mutant RT Protein-Ligand RMSD of compound 12z complexed with E138K mutant RT S5 Protein-Ligand RMSD of compound 12d complexed with K103N mutant RT Protein-Ligand RMSD of compound 12n complexed with K103N mutant RT Protein-Ligand RMSD of compound 12z complexed with K103N mutant RT S6 Figure S2 The correlation of the activity of the compounds in Table 4 against WT HIV-1 RT enzyme with their corresponding EC50 values in MT-4 cells Figure S3 Time-of-addition experiment. ..



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Image Search Results


BChE binding modes of compounds 12 (a, b), 17 (c, d), and 18 (e, f) in both 2D and 3D configurations.

Journal: ACS Omega

Article Title: New Sulfonate-Semicarbazone Hybrid Molecules: Synthesis, Theoretical Evaluations, Molecular Simulations, and Butyrylcholinesterase Inhibition Activity

doi: 10.1021/acsomega.5c09763

Figure Lengend Snippet: BChE binding modes of compounds 12 (a, b), 17 (c, d), and 18 (e, f) in both 2D and 3D configurations.

Article Snippet: Molecular dynamics and binding energy analyses were conducted to evaluate the inhibitory effectiveness of “Compounds 12 , 17 , and 18 ” on the 4DBS protein, using “tacrine” as a reference ligand.

Techniques: Binding Assay