cdocker tool (Accelrys)
86
Structured Review
Accelrys
cdocker tool
Cdocker Tool, supplied by Accelrys, 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/cdocker+tool/cdocker+module/10__21203_slash_rs__3__rs___8155038_slash_v1-92-1-8
Average 86 stars, based on 1 article reviews
Cdocker Tool, supplied by Accelrys, 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/cdocker+tool/cdocker+module/10__21203_slash_rs__3__rs___8155038_slash_v1-92-1-8
Average 86 stars, based on 1 article reviews
cdocker tool - by Bioz Stars,
2026-10
86/100 stars
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other:Article Title: Structure-guided pharmacophore based virtual screening, docking, and molecular dynamics to discover repurposed drugs as novel inhibitors against endoribonuclease Nsp15 of SARS-CoV-2. Article Snippet: We further investigated the important interactions against the key amino acid of the active site of the SARS-CoV-2 Nsp15 enzyme by docking through the Article Title: Identification of potential inhibitors of the main protease from feline infectious peritonitis virus using molecular docking and dynamic simulation approaches Article Snippet: In the Article Title: Comprehensive LC-MS/MS profiling, toxicity assessment, and molecular docking analysis of Vibegron degradation products Article Snippet: Vibegron (VBG), a selective beta-3 adrenergic receptor agonist for the management of overactive bladder (OAB), contains functional groups such as amide, pyrrolidine, and pyrimidine, which make it susceptible to degradation.. Stability and forced degradation studies were performed following the InternationalConference on Harmonization (ICH) guideline Q1A (R2).. The final optimized LC-MS/MS compatible chromatographic method contains a mobile phase consisting of 10 mM Ammonium Acetate buffer (pH 4.5) and Acetonitrile (ACN) in a (56:44; v/v) ratio, at a flow rate of 0.8 mL/min, with a 15 min runtime and a column temperature of 30 C. Under different stress conditions, including Hydrolytic (Acidic, Alkaline, and Neutral), Oxidative, Thermal, and Photolytic, a total of 14 degradation products (DPs) were identified, and these DPs were identified as VBG DP1 to VBG DP14. Article Title: Carbene reactive metabolite explains the hepatotoxicity of the hot flashes drug fezolinetant: A DFT investigation. Article Snippet: Fezolinetant, the first-in-class hot flashes drug, was flagged in September 2024 by US-FDA for liver injury.. It is alarming that an FDA-approved drug shows liver toxicity within a year.. Fezolinetant’s metabolic pathways and metabolites are not disclosed in the FDA label, clinical trial, or other literature reports. Article Title: Adipogenic and osteogenic effects of OBS and synergistic action with PFOS via PPARγ-RXRα heterodimers. Article Snippet: PFOS or OBS were docked into the active site of protein structure using the Article Title: e-Pharmacophore modeling and in silico study of CD147 receptor against SARS-CoV-2 drugs. Article Snippet: Thereafter, the prepared protein and different ligands were docked using Article Title: Isolation, in-vitro Cytotoxicity and in Silico Analysis of Polymethoxyflavones From Kaempferia Parviflora on Breast Cancer Cell Lines Article Snippet: The CDocker tool from Docking Assay:Article Title: Synthesis, complexation, in vitro cholinesterase inhibitory activities and molecular docking of azinethiacrown ethers and acyclic thiacrown ethers derived indole Article Snippet: A series of new thiacrown ethers 14–16, 18–22 and acyclic thiacrown ethers (podands) 31–36 and 52–57 derived indole were synthesized and characterized by NMR and mass spectrometric techniques.. Preliminary complexation study of podands 31–36 and 52–54 with some metal cations was studied using a conductometric method in acetonitrile at 25 C. After the addition of acetonitrile solution of 31–36 or 52–54 podands to the metal cation acetonitrile solutions, the conductance was strongly decreased only in the presence of Hg2+ ions.. The order of the stability constants of 1:1 podands–Hg2+ complexes is in the order: 52 > 53 > 35> 31> 32> 36> 33. Binding Assay:Article Title: Synthesis, complexation, in vitro cholinesterase inhibitory activities and molecular docking of azinethiacrown ethers and acyclic thiacrown ethers derived indole Article Snippet: A series of new thiacrown ethers 14–16, 18–22 and acyclic thiacrown ethers (podands) 31–36 and 52–57 derived indole were synthesized and characterized by NMR and mass spectrometric techniques.. Preliminary complexation study of podands 31–36 and 52–54 with some metal cations was studied using a conductometric method in acetonitrile at 25 C. After the addition of acetonitrile solution of 31–36 or 52–54 podands to the metal cation acetonitrile solutions, the conductance was strongly decreased only in the presence of Hg2+ ions.. The order of the stability constants of 1:1 podands–Hg2+ complexes is in the order: 52 > 53 > 35> 31> 32> 36> 33. |