smina software (AUTODOCK GmbH)
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Smina Software, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/smina+software/smina+software/10__3390_slash_molecules30112366-121-19-26
Average 90 stars, based on 1 article reviews
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Binding Assay:Article Title: Molecular hybridization-based design, PASE three-component synthesis, antiproliferative activity and molecular modelling studies of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine analogs Article Snippet: A series of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine derivatives were designed using molecular-hybridization strategy and synthesised using a pot, atom and step economy (PASE) approach.. The synthesis involves the one-pot three component reaction of salicyaldehydes, 3-(dimethylamino)phenol and 2aminopropene-1,1,3-tricarbonitrile catalyzed by triethylamine as a catalyst in ethanol at reflux.. This methodology has many beneficial features, including a broad substrate range, easy work up, non-column chromatographic separation, and high product yield. Article Title: Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions. Article Snippet: Here in, we report the design, synthesis and in vitro anticancer activity of a novel series of 24 quinoline analogues of substituted amide and sulphonamide derivatives.. The anticancer activity of the synthesised compounds was evaluated against the HCC827, H1975 (L858R/T790 M), A549 (WT EGFR), A-549 and BEAS-2B cell lines.. The majority of quinoline compounds demonstrated a significant cytotoxic effect. Synthesized:Article Title: Molecular hybridization-based design, PASE three-component synthesis, antiproliferative activity and molecular modelling studies of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine analogs Article Snippet: A series of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine derivatives were designed using molecular-hybridization strategy and synthesised using a pot, atom and step economy (PASE) approach.. The synthesis involves the one-pot three component reaction of salicyaldehydes, 3-(dimethylamino)phenol and 2aminopropene-1,1,3-tricarbonitrile catalyzed by triethylamine as a catalyst in ethanol at reflux.. This methodology has many beneficial features, including a broad substrate range, easy work up, non-column chromatographic separation, and high product yield. Software:Article Title: Molecular hybridization-based design, PASE three-component synthesis, antiproliferative activity and molecular modelling studies of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine analogs Article Snippet: A series of N,N-dimethylaminophenyl substituted 5H-chromeno[2,3-b]pyridine derivatives were designed using molecular-hybridization strategy and synthesised using a pot, atom and step economy (PASE) approach.. The synthesis involves the one-pot three component reaction of salicyaldehydes, 3-(dimethylamino)phenol and 2aminopropene-1,1,3-tricarbonitrile catalyzed by triethylamine as a catalyst in ethanol at reflux.. This methodology has many beneficial features, including a broad substrate range, easy work up, non-column chromatographic separation, and high product yield. Article Title: Lactate supports Treg function and immune balance via MGAT1 effects on N-glycosylation in the mitochondria Article Snippet: .. Article Title: Accelerating Ligand Discovery for Insect Odorant Receptors Article Snippet: .. All the compounds were docked using the Vinardo scoring function implemented in the Article Title: The Synthesis and Biological Evaluation of a Novel Pleuromutilin Derivative Containing a 4-Fluorophenyl Group Targeting MRSA Article Snippet: .. Molecular docking was performed using the S. aureus ribosome (PDB ID: 5HL7) [ ] as the receptor ( ) with Article Title: The Synthesis and Biological Evaluation of a Novel Pleuromutilin Derivative Containing a 4-Fluorophenyl Group Targeting MRSA Article Snippet: .. Molecular docking was performed using the S. aureus ribosome (PDB ID: 5HL7) [22] as the receptor (Figure 7) with Article Title: Secosteroid thiosemicarbazides and secosteroid-1,2,4-triazoles as antiproliferative agents targeting breast cancer cells: Synthesis and biological evaluation. Article Snippet: A convenient and selective approach to 13,17-secoestra-1,3,5(10)-trien-17-oic acid [N’-arylcarbothioamido] hydrazides and hybrid molecules containing secosteroid and 1,2,4-triazole fragments was disclosed and these novel types of secosteroids were screened for cytotoxicity against hormone-dependent human breast cancer cell line MCF-7.. Most of secosteroid–1,2,4-triazole hybrids showed significant cytotoxic effect comparable or superior to that of the reference drug cisplatin.. Hit secosteroid–1,2,4-triazole hybrids 4b and 4h were characterized by high cytotoxicity and good selectivity towards MCF-7 breast cancer cells. Article Title: Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions. Article Snippet: Here in, we report the design, synthesis and in vitro anticancer activity of a novel series of 24 quinoline analogues of substituted amide and sulphonamide derivatives.. The anticancer activity of the synthesised compounds was evaluated against the HCC827, H1975 (L858R/T790 M), A549 (WT EGFR), A-549 and BEAS-2B cell lines.. The majority of quinoline compounds demonstrated a significant cytotoxic effect. Article Title: Combining Molecular Docking and Pharmacophore Models Predicts Ligand Binding of Endocrine-Disrupting Chemicals to Nuclear Receptors. Article Snippet: Nuclear receptors form a family of proteins capable of accommodating a wide variety of small molecules in their ligand binding domain, ranging from therapeutic compounds to endocrine-disrupting chemicals.. The rapid identification of these compounds, especially within the latter category, is of paramount importance.. Using data extracted from the CompTox Dashboard, an Environmental Protection Agency initiative, we assessed the effectiveness of a combination of molecular docking and pharmacophore models in identifying ligands binding to six nuclear receptors: androgen receptor, estrogen receptor alpha, estrogen receptor beta, glucocorticoid receptor, peroxisome proliferator-activated receptor gamma, and thyroid hormone receptor alpha. Activity Assay:Article Title: Secosteroid thiosemicarbazides and secosteroid-1,2,4-triazoles as antiproliferative agents targeting breast cancer cells: Synthesis and biological evaluation. Article Snippet: A convenient and selective approach to 13,17-secoestra-1,3,5(10)-trien-17-oic acid [N’-arylcarbothioamido] hydrazides and hybrid molecules containing secosteroid and 1,2,4-triazole fragments was disclosed and these novel types of secosteroids were screened for cytotoxicity against hormone-dependent human breast cancer cell line MCF-7.. Most of secosteroid–1,2,4-triazole hybrids showed significant cytotoxic effect comparable or superior to that of the reference drug cisplatin.. Hit secosteroid–1,2,4-triazole hybrids 4b and 4h were characterized by high cytotoxicity and good selectivity towards MCF-7 breast cancer cells. Mutagenesis:Article Title: Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions. Article Snippet: Here in, we report the design, synthesis and in vitro anticancer activity of a novel series of 24 quinoline analogues of substituted amide and sulphonamide derivatives.. The anticancer activity of the synthesised compounds was evaluated against the HCC827, H1975 (L858R/T790 M), A549 (WT EGFR), A-549 and BEAS-2B cell lines.. The majority of quinoline compounds demonstrated a significant cytotoxic effect. Sampling:Article Title: Combining Molecular Docking and Pharmacophore Models Predicts Ligand Binding of Endocrine-Disrupting Chemicals to Nuclear Receptors. Article Snippet: Nuclear receptors form a family of proteins capable of accommodating a wide variety of small molecules in their ligand binding domain, ranging from therapeutic compounds to endocrine-disrupting chemicals.. The rapid identification of these compounds, especially within the latter category, is of paramount importance.. Using data extracted from the CompTox Dashboard, an Environmental Protection Agency initiative, we assessed the effectiveness of a combination of molecular docking and pharmacophore models in identifying ligands binding to six nuclear receptors: androgen receptor, estrogen receptor alpha, estrogen receptor beta, glucocorticoid receptor, peroxisome proliferator-activated receptor gamma, and thyroid hormone receptor alpha. |
![Test R \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$^2$$\end{document} 2 -scores in the prediction of <t> Smina </t> docking scores for MAO-A and MAO-B inhibitors.](https://pub-med-central-html-table-images-cdn.bioz.com/pub_med_central_ids_ending_with_9158/pmc11369158/pmc11369158__Tab2__smina_ascii32_docking_ascii32_software_ascii32_version_ascii32_2020_ascii32_12_ascii32_10__sourceforge_ascii32_net.jpg)