4.2 software package (AUTODOCK GmbH)
90
Structured Review
AUTODOCK GmbH
4.2 software package
4.2 Software Package, 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/computer-aided+docking+simulation/4+2+software+package/pmc08875635-252-8-7
Average 90 stars, based on 1 article reviews
4.2 Software Package, 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/computer-aided+docking+simulation/4+2+software+package/pmc08875635-252-8-7
Average 90 stars, based on 1 article reviews
4.2 software package - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Fluorine-Substituted Rhenium(I) Metallocycle: A New Class of Potent Anticancer Agent. Article Snippet: Fluorine and nonfluorine substituted rhenium(I) metallocycles, fac-[{Re(CO)3}2(μ-SO4)(L1)2] (C1) and fac-[{Re(CO)3}2(μ-SO4)(L2)2] (C2), respectively, were synthesized using Re2(CO)10, sodium bisulfite, fluorobenzimidazolyl/benzimidazolyl-based ditopic nitrogen-donor ligands (L1/L2), and toluene–acetone via coordination-driven one-pot solvothermal approach.. The metallocycles were characterized using elemental analysis, ESI-TOF-MS, ATR-IR, NMR, and PXRD methods.. The molecular structures of C1·9(DMSO), C1·(toluene)(acetone), and C2·(toluene) were determined using SCXRD analysis. Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: For the docking studies, we utilized the Article Title: Engineered β-galactosidase catalyzes lactose to prebiotics in situ in raw milk. Article Snippet: The docking procedures were carried out using the Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: This meticulous preparation of the Bcl-2 protein was crucial for achieving accurate and reliable docking simulations, which were conducted using the Article Title: Molecular Recognition and Modification Strategies of Umami Dipeptides with T1R1/T1R3 Receptors. Article Snippet: Molecular docking experiments were performed using the Article Title: Cucurbit[7]uril-achieved supramolecular nanoplatform capable of targeted depletion of specific pathogen for efficient bacterial keratitis therapy Article Snippet: Antibacterial supramolecular nanoplatforms have attracted increasing attention in the field of biomedicine owing to their unique properties.. Herein, a cucurbit[7]uril-mediated targeted supramolecular nanoparticles (MPPM⸦CB[7]) is developed to enable selective elimination of pathogenic bacteria from complex communities by using atom transfer radical polymerization (ATRP) to graft antibacterial quaternary ammonium salt monomers (1-pentyl-1-quaternary ammonium-3-vinyl-imidazole (PQVI)) and Escherichia coli (E. coli)-targeted glucosamine units (2-(methacrylamido)-glucopyranose, MAG) onto magnetic nanoparticles (MNPs), and then assembling PQVI with cucurbit[7]uril (CB[7]) via host-guest complexation.. Interestingly, MPPM⸦CB[7] host–guest complex exhibits enhanced targeting toward E. coli as compared to MPPM, and the antibacterial activity is turned on through the disassembly of the MPPM⸦CB[7] host–guest complex upon the addition of competitive amantadine (AD) in situ, accompanied by efficient antibacterial performance against pathogenic bacteria Escherichia coli K12 BW25113 (107 colony-forming units, 99.99 %) without harming the probiotic members Lactococcus lactis ATCC 11454 (L. lactis). Article Title: Development of novel amino-benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors: Design, synthesis, anticancer activity assessment, and pharmacokinetic studies using UPLC-MS/MS. Article Snippet: The present study outlines the design and synthesis of dual-tail analogues of SLC-0111 as carbonic anhydrase inhibitors (CAIs) targeting tumor isoforms IX and XII 4a-h and 5a-h, along with pharmacokinetic studies.. The synthesized compounds were evaluated for their inhibitory activity against four carbonic anhydrase isoforms (hCA I, II, IX, and XII), revealing potent activity, particularly against hCA IX and XII.. Notably, compounds 4b, 5a, and 5b demonstrated strong inhibition of hCA IX with Ki values of 20.4, 12.9, and 18.2 nM, respectively, compared to acetazolamide (AAZ), which has a Ki of 25 nM. Article Title: Exploring Antibacterial, Antioxidant, Cytotoxic Potential of Oscillatoria sp.-Derived Metabolites and Their Molecular Docking with Estrogen Receptor-α. Article Snippet: Anthropogenic activities have led to the accumulation of carcinogenic toxicants in the food chain, posing severe risks to both human and animal health.. Bioactive molecules derived from terrestrial and aquatic systems offer promising solutions to various health challenges.. Presently, the cyanobacterial metabolites from ethyl acetate extract of Oscillatoria sp. (EAEOs) were evaluated for its antiproliferative, antioxidant, and antimicrobial effects. Sampling:Article Title: Fluorine-Substituted Rhenium(I) Metallocycle: A New Class of Potent Anticancer Agent. Article Snippet: Fluorine and nonfluorine substituted rhenium(I) metallocycles, fac-[{Re(CO)3}2(μ-SO4)(L1)2] (C1) and fac-[{Re(CO)3}2(μ-SO4)(L2)2] (C2), respectively, were synthesized using Re2(CO)10, sodium bisulfite, fluorobenzimidazolyl/benzimidazolyl-based ditopic nitrogen-donor ligands (L1/L2), and toluene–acetone via coordination-driven one-pot solvothermal approach.. The metallocycles were characterized using elemental analysis, ESI-TOF-MS, ATR-IR, NMR, and PXRD methods.. The molecular structures of C1·9(DMSO), C1·(toluene)(acetone), and C2·(toluene) were determined using SCXRD analysis. Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: For the docking studies, we utilized the Article Title: Engineered β-galactosidase catalyzes lactose to prebiotics in situ in raw milk. Article Snippet: The docking procedures were carried out using the Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: This meticulous preparation of the Bcl-2 protein was crucial for achieving accurate and reliable docking simulations, which were conducted using the Article Title: Molecular Recognition and Modification Strategies of Umami Dipeptides with T1R1/T1R3 Receptors. Article Snippet: Molecular docking experiments were performed using the Article Title: Cucurbit[7]uril-achieved supramolecular nanoplatform capable of targeted depletion of specific pathogen for efficient bacterial keratitis therapy Article Snippet: Antibacterial supramolecular nanoplatforms have attracted increasing attention in the field of biomedicine owing to their unique properties.. Herein, a cucurbit[7]uril-mediated targeted supramolecular nanoparticles (MPPM⸦CB[7]) is developed to enable selective elimination of pathogenic bacteria from complex communities by using atom transfer radical polymerization (ATRP) to graft antibacterial quaternary ammonium salt monomers (1-pentyl-1-quaternary ammonium-3-vinyl-imidazole (PQVI)) and Escherichia coli (E. coli)-targeted glucosamine units (2-(methacrylamido)-glucopyranose, MAG) onto magnetic nanoparticles (MNPs), and then assembling PQVI with cucurbit[7]uril (CB[7]) via host-guest complexation.. Interestingly, MPPM⸦CB[7] host–guest complex exhibits enhanced targeting toward E. coli as compared to MPPM, and the antibacterial activity is turned on through the disassembly of the MPPM⸦CB[7] host–guest complex upon the addition of competitive amantadine (AD) in situ, accompanied by efficient antibacterial performance against pathogenic bacteria Escherichia coli K12 BW25113 (107 colony-forming units, 99.99 %) without harming the probiotic members Lactococcus lactis ATCC 11454 (L. lactis). Article Title: Development of novel amino-benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors: Design, synthesis, anticancer activity assessment, and pharmacokinetic studies using UPLC-MS/MS. Article Snippet: The present study outlines the design and synthesis of dual-tail analogues of SLC-0111 as carbonic anhydrase inhibitors (CAIs) targeting tumor isoforms IX and XII 4a-h and 5a-h, along with pharmacokinetic studies.. The synthesized compounds were evaluated for their inhibitory activity against four carbonic anhydrase isoforms (hCA I, II, IX, and XII), revealing potent activity, particularly against hCA IX and XII.. Notably, compounds 4b, 5a, and 5b demonstrated strong inhibition of hCA IX with Ki values of 20.4, 12.9, and 18.2 nM, respectively, compared to acetazolamide (AAZ), which has a Ki of 25 nM. Article Title: Exploring Antibacterial, Antioxidant, Cytotoxic Potential of Oscillatoria sp.-Derived Metabolites and Their Molecular Docking with Estrogen Receptor-α. Article Snippet: Anthropogenic activities have led to the accumulation of carcinogenic toxicants in the food chain, posing severe risks to both human and animal health.. Bioactive molecules derived from terrestrial and aquatic systems offer promising solutions to various health challenges.. Presently, the cyanobacterial metabolites from ethyl acetate extract of Oscillatoria sp. (EAEOs) were evaluated for its antiproliferative, antioxidant, and antimicrobial effects. Binding Assay:Article Title: Fluorine-Substituted Rhenium(I) Metallocycle: A New Class of Potent Anticancer Agent. Article Snippet: Fluorine and nonfluorine substituted rhenium(I) metallocycles, fac-[{Re(CO)3}2(μ-SO4)(L1)2] (C1) and fac-[{Re(CO)3}2(μ-SO4)(L2)2] (C2), respectively, were synthesized using Re2(CO)10, sodium bisulfite, fluorobenzimidazolyl/benzimidazolyl-based ditopic nitrogen-donor ligands (L1/L2), and toluene–acetone via coordination-driven one-pot solvothermal approach.. The metallocycles were characterized using elemental analysis, ESI-TOF-MS, ATR-IR, NMR, and PXRD methods.. The molecular structures of C1·9(DMSO), C1·(toluene)(acetone), and C2·(toluene) were determined using SCXRD analysis. Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: For the docking studies, we utilized the Article Title: Engineered β-galactosidase catalyzes lactose to prebiotics in situ in raw milk. Article Snippet: The docking procedures were carried out using the Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: This meticulous preparation of the Bcl-2 protein was crucial for achieving accurate and reliable docking simulations, which were conducted using the Article Title: Molecular Recognition and Modification Strategies of Umami Dipeptides with T1R1/T1R3 Receptors. Article Snippet: Molecular docking experiments were performed using the Article Title: Cucurbit[7]uril-achieved supramolecular nanoplatform capable of targeted depletion of specific pathogen for efficient bacterial keratitis therapy Article Snippet: Antibacterial supramolecular nanoplatforms have attracted increasing attention in the field of biomedicine owing to their unique properties.. Herein, a cucurbit[7]uril-mediated targeted supramolecular nanoparticles (MPPM⸦CB[7]) is developed to enable selective elimination of pathogenic bacteria from complex communities by using atom transfer radical polymerization (ATRP) to graft antibacterial quaternary ammonium salt monomers (1-pentyl-1-quaternary ammonium-3-vinyl-imidazole (PQVI)) and Escherichia coli (E. coli)-targeted glucosamine units (2-(methacrylamido)-glucopyranose, MAG) onto magnetic nanoparticles (MNPs), and then assembling PQVI with cucurbit[7]uril (CB[7]) via host-guest complexation.. Interestingly, MPPM⸦CB[7] host–guest complex exhibits enhanced targeting toward E. coli as compared to MPPM, and the antibacterial activity is turned on through the disassembly of the MPPM⸦CB[7] host–guest complex upon the addition of competitive amantadine (AD) in situ, accompanied by efficient antibacterial performance against pathogenic bacteria Escherichia coli K12 BW25113 (107 colony-forming units, 99.99 %) without harming the probiotic members Lactococcus lactis ATCC 11454 (L. lactis). Article Title: Development of novel amino-benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors: Design, synthesis, anticancer activity assessment, and pharmacokinetic studies using UPLC-MS/MS. Article Snippet: The present study outlines the design and synthesis of dual-tail analogues of SLC-0111 as carbonic anhydrase inhibitors (CAIs) targeting tumor isoforms IX and XII 4a-h and 5a-h, along with pharmacokinetic studies.. The synthesized compounds were evaluated for their inhibitory activity against four carbonic anhydrase isoforms (hCA I, II, IX, and XII), revealing potent activity, particularly against hCA IX and XII.. Notably, compounds 4b, 5a, and 5b demonstrated strong inhibition of hCA IX with Ki values of 20.4, 12.9, and 18.2 nM, respectively, compared to acetazolamide (AAZ), which has a Ki of 25 nM. Article Title: Exploring Antibacterial, Antioxidant, Cytotoxic Potential of Oscillatoria sp.-Derived Metabolites and Their Molecular Docking with Estrogen Receptor-α. Article Snippet: Anthropogenic activities have led to the accumulation of carcinogenic toxicants in the food chain, posing severe risks to both human and animal health.. Bioactive molecules derived from terrestrial and aquatic systems offer promising solutions to various health challenges.. Presently, the cyanobacterial metabolites from ethyl acetate extract of Oscillatoria sp. (EAEOs) were evaluated for its antiproliferative, antioxidant, and antimicrobial effects. Comparison:Article Title: Fluorine-Substituted Rhenium(I) Metallocycle: A New Class of Potent Anticancer Agent. Article Snippet: Fluorine and nonfluorine substituted rhenium(I) metallocycles, fac-[{Re(CO)3}2(μ-SO4)(L1)2] (C1) and fac-[{Re(CO)3}2(μ-SO4)(L2)2] (C2), respectively, were synthesized using Re2(CO)10, sodium bisulfite, fluorobenzimidazolyl/benzimidazolyl-based ditopic nitrogen-donor ligands (L1/L2), and toluene–acetone via coordination-driven one-pot solvothermal approach.. The metallocycles were characterized using elemental analysis, ESI-TOF-MS, ATR-IR, NMR, and PXRD methods.. The molecular structures of C1·9(DMSO), C1·(toluene)(acetone), and C2·(toluene) were determined using SCXRD analysis. Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: For the docking studies, we utilized the Article Title: Engineered β-galactosidase catalyzes lactose to prebiotics in situ in raw milk. Article Snippet: The docking procedures were carried out using the Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: This meticulous preparation of the Bcl-2 protein was crucial for achieving accurate and reliable docking simulations, which were conducted using the Article Title: Molecular Recognition and Modification Strategies of Umami Dipeptides with T1R1/T1R3 Receptors. Article Snippet: Molecular docking experiments were performed using the Article Title: Cucurbit[7]uril-achieved supramolecular nanoplatform capable of targeted depletion of specific pathogen for efficient bacterial keratitis therapy Article Snippet: Antibacterial supramolecular nanoplatforms have attracted increasing attention in the field of biomedicine owing to their unique properties.. Herein, a cucurbit[7]uril-mediated targeted supramolecular nanoparticles (MPPM⸦CB[7]) is developed to enable selective elimination of pathogenic bacteria from complex communities by using atom transfer radical polymerization (ATRP) to graft antibacterial quaternary ammonium salt monomers (1-pentyl-1-quaternary ammonium-3-vinyl-imidazole (PQVI)) and Escherichia coli (E. coli)-targeted glucosamine units (2-(methacrylamido)-glucopyranose, MAG) onto magnetic nanoparticles (MNPs), and then assembling PQVI with cucurbit[7]uril (CB[7]) via host-guest complexation.. Interestingly, MPPM⸦CB[7] host–guest complex exhibits enhanced targeting toward E. coli as compared to MPPM, and the antibacterial activity is turned on through the disassembly of the MPPM⸦CB[7] host–guest complex upon the addition of competitive amantadine (AD) in situ, accompanied by efficient antibacterial performance against pathogenic bacteria Escherichia coli K12 BW25113 (107 colony-forming units, 99.99 %) without harming the probiotic members Lactococcus lactis ATCC 11454 (L. lactis). Article Title: Development of novel amino-benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors: Design, synthesis, anticancer activity assessment, and pharmacokinetic studies using UPLC-MS/MS. Article Snippet: The present study outlines the design and synthesis of dual-tail analogues of SLC-0111 as carbonic anhydrase inhibitors (CAIs) targeting tumor isoforms IX and XII 4a-h and 5a-h, along with pharmacokinetic studies.. The synthesized compounds were evaluated for their inhibitory activity against four carbonic anhydrase isoforms (hCA I, II, IX, and XII), revealing potent activity, particularly against hCA IX and XII.. Notably, compounds 4b, 5a, and 5b demonstrated strong inhibition of hCA IX with Ki values of 20.4, 12.9, and 18.2 nM, respectively, compared to acetazolamide (AAZ), which has a Ki of 25 nM. Article Title: Exploring Antibacterial, Antioxidant, Cytotoxic Potential of Oscillatoria sp.-Derived Metabolites and Their Molecular Docking with Estrogen Receptor-α. Article Snippet: Anthropogenic activities have led to the accumulation of carcinogenic toxicants in the food chain, posing severe risks to both human and animal health.. Bioactive molecules derived from terrestrial and aquatic systems offer promising solutions to various health challenges.. Presently, the cyanobacterial metabolites from ethyl acetate extract of Oscillatoria sp. (EAEOs) were evaluated for its antiproliferative, antioxidant, and antimicrobial effects. Multiple Displacement Amplification:Article Title: Fluorine-Substituted Rhenium(I) Metallocycle: A New Class of Potent Anticancer Agent. Article Snippet: Fluorine and nonfluorine substituted rhenium(I) metallocycles, fac-[{Re(CO)3}2(μ-SO4)(L1)2] (C1) and fac-[{Re(CO)3}2(μ-SO4)(L2)2] (C2), respectively, were synthesized using Re2(CO)10, sodium bisulfite, fluorobenzimidazolyl/benzimidazolyl-based ditopic nitrogen-donor ligands (L1/L2), and toluene–acetone via coordination-driven one-pot solvothermal approach.. The metallocycles were characterized using elemental analysis, ESI-TOF-MS, ATR-IR, NMR, and PXRD methods.. The molecular structures of C1·9(DMSO), C1·(toluene)(acetone), and C2·(toluene) were determined using SCXRD analysis. Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: For the docking studies, we utilized the Article Title: Engineered β-galactosidase catalyzes lactose to prebiotics in situ in raw milk. Article Snippet: The docking procedures were carried out using the Article Title: Targeting apoptotic pathways in cancer: design, synthesis, and molecular docking studies of 1,3,5-trisubstituted-1 H -pyrazole derivatives with Bcl-2 inhibition and DNA damage potential Article Snippet: This meticulous preparation of the Bcl-2 protein was crucial for achieving accurate and reliable docking simulations, which were conducted using the Article Title: Molecular Recognition and Modification Strategies of Umami Dipeptides with T1R1/T1R3 Receptors. Article Snippet: Molecular docking experiments were performed using the Article Title: Cucurbit[7]uril-achieved supramolecular nanoplatform capable of targeted depletion of specific pathogen for efficient bacterial keratitis therapy Article Snippet: Antibacterial supramolecular nanoplatforms have attracted increasing attention in the field of biomedicine owing to their unique properties.. Herein, a cucurbit[7]uril-mediated targeted supramolecular nanoparticles (MPPM⸦CB[7]) is developed to enable selective elimination of pathogenic bacteria from complex communities by using atom transfer radical polymerization (ATRP) to graft antibacterial quaternary ammonium salt monomers (1-pentyl-1-quaternary ammonium-3-vinyl-imidazole (PQVI)) and Escherichia coli (E. coli)-targeted glucosamine units (2-(methacrylamido)-glucopyranose, MAG) onto magnetic nanoparticles (MNPs), and then assembling PQVI with cucurbit[7]uril (CB[7]) via host-guest complexation.. Interestingly, MPPM⸦CB[7] host–guest complex exhibits enhanced targeting toward E. coli as compared to MPPM, and the antibacterial activity is turned on through the disassembly of the MPPM⸦CB[7] host–guest complex upon the addition of competitive amantadine (AD) in situ, accompanied by efficient antibacterial performance against pathogenic bacteria Escherichia coli K12 BW25113 (107 colony-forming units, 99.99 %) without harming the probiotic members Lactococcus lactis ATCC 11454 (L. lactis). Article Title: Development of novel amino-benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors: Design, synthesis, anticancer activity assessment, and pharmacokinetic studies using UPLC-MS/MS. Article Snippet: The present study outlines the design and synthesis of dual-tail analogues of SLC-0111 as carbonic anhydrase inhibitors (CAIs) targeting tumor isoforms IX and XII 4a-h and 5a-h, along with pharmacokinetic studies.. The synthesized compounds were evaluated for their inhibitory activity against four carbonic anhydrase isoforms (hCA I, II, IX, and XII), revealing potent activity, particularly against hCA IX and XII.. Notably, compounds 4b, 5a, and 5b demonstrated strong inhibition of hCA IX with Ki values of 20.4, 12.9, and 18.2 nM, respectively, compared to acetazolamide (AAZ), which has a Ki of 25 nM. Article Title: Exploring Antibacterial, Antioxidant, Cytotoxic Potential of Oscillatoria sp.-Derived Metabolites and Their Molecular Docking with Estrogen Receptor-α. Article Snippet: Anthropogenic activities have led to the accumulation of carcinogenic toxicants in the food chain, posing severe risks to both human and animal health.. Bioactive molecules derived from terrestrial and aquatic systems offer promising solutions to various health challenges.. Presently, the cyanobacterial metabolites from ethyl acetate extract of Oscillatoria sp. (EAEOs) were evaluated for its antiproliferative, antioxidant, and antimicrobial effects. |