☆ 3.8 Article

Crystal structure and Hirshfeld surface analysis of 5-oxo-7-phenyl-2-(phenylamino)-1H-[1,2,4]triazolo[1,5-a]pyridine-6,8-dicarbonitrile dimethyl sulfoxide monosolvate

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

Mohammed Chalkha et al.

Summary: In this study, the experimental and computational investigations of (2-aminophenyl)[4(4-chlorophenyl)-1,3-diphenyl-1H-pyrazol-5-yl]methanone were reported. X-ray diffraction revealed the monoclinic crystal structure of compound 3, with both inter- and intramolecular hydrogen bonding contacts. Hirshfeld surface analysis showed unconventional interactions contributing to the molecular assembly. The density functional theory provided insights into the electronic properties and absorption spectrum. Molecular docking revealed significant interaction of compound 3 with EGFR tyrosine kinases, and ADME/T analysis indicated excellent pharmacokinetic profile and low toxicity risks.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

Biosorption of Rhodamine B dye from aqueous solution by Rhus coriaria L. plant: Equilibrium, kinetic, thermodynamic and DFT calculations

Muhammed Safa Celik et al.

Summary: Water-soluble basic rhodamine B was successfully adsorbed onto fruit powders of Rhus coriaria L. in batch reactions. The adsorption process followed the Freundlich isotherm and pseudo-second-order kinetics, and the thermodynamic parameters indicated exothermic, spontaneous, and chemical adsorption. Theoretical calculations showed that the rhodamine B molecule had higher electron density on oxygen molecules and exhibited the highest activity at the HOMO energy level. Therefore, dried fruit of Rhus coriaria L. could serve as a useful biosorbent for dye removal from aqueous media.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹

Article Chemistry, Physical

Synthesis, carbonic anhydrase inhibitory activity, anticancer activity and molecular docking studies of new imidazolyl hydrazone derivatives

Michael Tapera et al.

Summary: A series of imidazolyl hydrazone derivatives were synthesized and their inhibitory activities against carbonic anhydrase and cytotoxicity were evaluated. The compounds exhibited significant inhibitory activities against carbonic anhydrase and antiproliferative activities with low toxicity to healthy cells. Drug-like properties and ADME/T analysis indicated their potential as drug candidates.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Microbiology

The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics Study

Alireza Poustforoosh et al.

Summary: The D614G mutation in the spike protein of SARS-COV-2 has been found to significantly alter the binding affinity of antiviral drugs and the spike protein. It also affects the binding affinity between the RBD and its receptor on the cell surface. This research provides valuable insights for further investigating the effectiveness of these drugs.

CURRENT MICROBIOLOGY (2022)

添加到收藏夹

Article Crystallography

Crystal structure and Hirshfeld surface analysis of 5-amino-5′-bromo-2′-oxo-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3′-indoline]-6,8-dicarbo-nitrile dimethyl sulfoxide disolvate

Farid N. Naghiyev et al.

Summary: The title compound consists of two nearly planar rings and moieties, which form a three-dimensional network through hydrogen bonding.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals

Peter R. Spackman et al.

Summary: CrystalExplorer is a native cross-platform program that supports visualization and investigation of molecular crystal structures, with enhanced capabilities for calculating intermolecular interactions and quantum-mechanical properties. The software, including the latest version CrystalExplorer21, is available for free download and academic research use.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)

添加到收藏夹

Review Chemistry, Organic

Cascade Transformations of [1,2,3]Triazolo[1,5-a]pyridines as Convenient Precursors of Diazo Compounds and Metal Carbenes

Y. N. Kotovshchikov et al.

Summary: The review discusses the use of [1,2,3]triazolo[1,5-a]pyridines as precursors of tautomeric 2-(diazomethyl)pyridines, providing a convenient tool for synthesizing various nitrogen-containing heterocycles. Both noncatalytic transformations and cascade reactions involving metal carbenes are considered, with major approaches to the preparation of [1,2,3]triazolo[1,5-a]pyridines also summarized.

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY (2021)

添加到收藏夹

Article Crystallography

Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile

Farid N. Naghiyev et al.

Summary: The molecular structure of the title compound contains a 1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring, with the 1,4-dihydropyridine ring adopting a screw-boat conformation. In the crystal, intermolecular N-H and C-H hydrogen bonds form molecular sheets parallel to specific planes, while C-H...pi interactions link adjacent molecules into zigzag chains. Major contributions to the crystal packing come from N center dot center dot center dot H/H center dot center dot center dot N, H center dot center dot center dot H, C center dot center dot center dot H/H center dot center dot center dot C, and Cl center dot center dot center dot H/H center dot center dot center dot Cl contacts.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Resonance Assisted Chalcogen Bonding as a New Synthon in the Design of Dyes

Atash Gurbanov et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

添加到收藏夹

Article Crystallography

checkCIF validation ALERTS: what they mean and how to respond

Anthony L. Spek

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2020)

添加到收藏夹

Article Crystallography

Crystal structure and Hirshfeld surface analysis of 6-benzoyl-3,5-diphenylcyclohex-2-en-1-one

Farid N. Naghiyev et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2020)

添加到收藏夹

Article Crystallography

Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxadiazocine derivatives

Mustafa Kemal Gumus et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2019)

添加到收藏夹

Article Chemistry, Physical

Halogen bonding in Wagner-Meerwein rearrangement products

Fedor I. Zubkov et al.

JOURNAL OF MOLECULAR LIQUIDS (2018)

添加到收藏夹

Article Crystallography

Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yI)-11,12-di hydro5,11-methano[1,2,4]triazolo[1,5-c][1,3,5-Thenzoxadiazocine

Ercan Aydemir et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

SHELXT - Integrated space-group and crystal-structure determination

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Crystal structure refinement with SHELXL

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2015)

添加到收藏夹

Article Chemistry, Organic

Synthesis of Pyrimidine, Dihydropyrimidinone, and Dihydroimidazole Derivatives under Free Solvent Conditions and Their Antibacterial Evaluation

Ahmed M. Soliman et al.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2014)

添加到收藏夹

Article Chemistry, Organic

Rapidly and Highly Yielded Synthesis of Pyrimidine, Dihydropyrimidinone, and Triazino[2,1-b]quinazolin-6-ones Derivatives

Shaaban K. Mohamed et al.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2013)

添加到收藏夹

Software Review Chemistry, Multidisciplinary

WinGX and ORTEP for Windows: an update

Louis J. Farrugia

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2012)

添加到收藏夹

Article Chemistry, Organic

Fused pyridines by a tandem aza-Wittig heterocyclization strategy:: Synthesis of 1,2,4-triazolo[1,5-a]pyridines and pyrido[1,2-b][1,2,4]triazines

Magda A. Barsy et al.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2008)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.