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AUTODOCK GmbH molecular docking calculations autodock 4.2.6
Molecular Docking Calculations Autodock 4.2.6, 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/molecular+docking+calculations/autodock+vina/pmc12176564-128-0-7
Average 90 stars, based on 1 article reviews
molecular docking calculations autodock 4.2.6 - by Bioz Stars, 2026-11
90/100 stars

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Software:

Article Title: Ru(II)‐Nitrophenylhydrazine/Chlorophenylhydrazine Complexes: Nanoarchitectonics, Biological Evaluation and <i>In silico</i> Study
Article Snippet: Ru(II)-arene compounds are being investigated as anticancer agents due to the biocompatibility of ruthenium and their structural diversity.. Two newly synthesized Ru(II) complexes, [RuCl(η-p-cymene)(3-DNPH)] (chlorido(η-p-cymene)(3-nitrophenylhydrazine-kN,N’)ruthenium(II)) (1) and [RuCl(η-p-cymene)(3CNPH)] (chlorido(3-chlorophenylhydrazine-kN,N’)(η-p-cymene)ruthenium(II)) (2), are experimentally (IR, NMR) and theoretically (B3LYP/6-31+G(d,p)(H,C,N,Cl)/LanL2DZ(Ru)) characterized.. Experimental and theoretical values of H and C chemical shifts and position of the most intense vibrational bands showed high correlation coefficients and low mean absolute errors, proving the predicted structure and applicability of the selected level of theory.

Article Title: In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study.
Article Snippet: In the present research work, we report the synthesis and characterization of novel pyrazole derivative obtained by the condensation reaction of 4-nitro benzaldehyde group with one equivalent of the 2amino pyrazole yielding 4-nitro-N-1H-pyrazol-3-ylbenzamide with high yield.. The two symmetry-independent molecules (molecule A and molecule B) differ about the central C-N bond, with the dihedral angles between the pyrazole ring system and the nitrobenzene ring being 13.90 and 18.64, respectively.. By optimizing the symmetry-independent dimer molecules, the rotational barrier between the conformers is found to be within the 2.5–5.5 kcal/mol range.

other:

Article Title: Design, synthesis, antimicrobial activity and molecular docking study of cationic bis-benzimidazole-silver(I) complexes.
Article Snippet: [31,32] The molecular docking calculations were performed with AutoDock 4.2.

Article Title: Green synthesis, characterization, anti-cancer and antimicrobial activity of AuNPs extracted from Euphorbia antiquorum stem and flower: Experimental and theoretical calculations
Article Snippet: Green nanoparticles derived from medicinal plants have attained popularity in recent years.. Gold nanoparticles, with their distinct biological properties, are being investigated.. Several studies have shown that gold nanoparticles are effective in anticancer treatments.

Mutagenesis:

Article Title: Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein.
Article Snippet: Due to the multifarious nature of cancer, finding a single definitive cure for this dreadful disease remains an elusive challenge.. The dysregulation of the apoptotic pathway or programmed cell death, governed by the Bcl-2 family of proteins plays a crucial role in cancer development and progression.. Bcl-B stands out as a unique anti-apoptotic protein from the Bcl-2 family that selectively binds to Bax which inhibits its pro-apoptotic function.

Binding Assay:

Article Title: In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study.
Article Snippet: In the present research work, we report the synthesis and characterization of novel pyrazole derivative obtained by the condensation reaction of 4-nitro benzaldehyde group with one equivalent of the 2amino pyrazole yielding 4-nitro-N-1H-pyrazol-3-ylbenzamide with high yield.. The two symmetry-independent molecules (molecule A and molecule B) differ about the central C-N bond, with the dihedral angles between the pyrazole ring system and the nitrobenzene ring being 13.90 and 18.64, respectively.. By optimizing the symmetry-independent dimer molecules, the rotational barrier between the conformers is found to be within the 2.5–5.5 kcal/mol range.



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