All Stories

  1. A novel nickel(II) complex bearing 1-ethylpiperazine: Preparation, crystal structure investigation, in vitro DPPH·+ and ABTS·+ studies targeting cancer receptors
  2. Elucidating the properties of a novel [Ni(SCN)4] complex: a combined experimental and theoretical approach
  3. Unveiling structural and electronic features of a thiocyanic-cobalt (II) complex through experimental and computational approaches
  4. Synthesis, crystal structures, optical properties and quantum chemical studies of novel organic–inorganic materials based on polyoxodecavanadate
  5. Linking molecular structure and surface engineering: a hybrid diphosphate material for the enhancement of TiO 2 photocatalytic efficiency
  6. Synthesis, crystallographic analysis, and nonlinear optical properties of a novel thiosemicarbazone derivative: A DFT study
  7. Tetrahydroisoquinoline derivative: Design, synthesis, characterization, crystal structure investigation, and computational studies approach
  8. Crystal Structure Investigation, DFT Calculations, Molecular Dynamic Study of a New Imidazole as a Potent Inhibitor of Microbial Hormone‐Sensitive Lipase‐ E53
  9. Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative
  10. Design, Synthesis, Structural Characterization, and Computational Evaluation of a Novel Isoquinoline Derivative as a Promising Anticancer Agent
  11. A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins
  12. Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation
  13. A comparative study of X-ray structural analysis, supramolecular investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines
  14. Exploring non-covalent interactions in oxazolidine derivatives: Synthesis, X-ray diffraction, and quantum chemical studies
  15. Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics
  16. Comprehensive Experimental and DFT‐Based Theoretical Analysis of a Novel Cobalt(II) Complex: Structural Characterization and Optical Properties
  17. Positional Isomers and Non-Covalent interactions of Acrylonitrile-Methylpyridinium Iodide Salts: Combined experimental and Quantum Chemical Calculations Investigations
  18. Synthesis of Etrasimod (APD334): Al2O3-Promoted Decarboxylative Rearrangements of Cyclopentenones with Stereochemical Inversion
  19. Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR
  20. Insights into the crystal structure investigation and virtual screening approach of quinoxaline derivatives as potent against c-Jun N-terminal kinases 1
  21. XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency
  22. Synthesis, crystal structure, exploration of the supramolecular assembly through Hirshfeld surface analysis of new 2,4-dihydro-1H-1,2,4-triazole-3-selones and 3,3′-di(4H-1,2,4-triazolyl)diselenides
  23. Crystal structure and electronic structure calculations of a novel organic triphosphate complex: excellent electrochemical properties with ultra-efficient lithium storage capacity
  24. Metamagnetism and canted antiferromagnetic ordering in two monomeric Co II complexes with 1-(2-pyrimidyl)piperazine. Hirshfeld surface analysis and theoretical studies
  25. Synthesis, crystal structure, thermal analysis, spectroscopic, optical polarizability, and DFT studies, and molecular docking approaches of novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory control
  26. Synthesis, investigation of the crystal structure, DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds
  27. Synthesis, crystal structure characterization and computational investigation of new thieno[2,3-b]pyridine derivatives as potent against molecule p38 alpha MAP kinase
  28. Synthesis, Characterization, DFT, and In Silico Investigation of Two Newly Synthesized β-Diketone Derivatives as Potent COX-2 Inhibitors
  29. X-ray Diffraction, Spectroscopy, Optical Properties, NPA, NBO, FMO, and Hirshfeld Surface Analyses of Two Newly Synthesized Piperidinium Ionic Liquids
  30. Synthesis, single crystal structure, NBO investigations, and Hirshfeld topology analysis of new ethyl-5,8-dimethyl-6-phenyl-(1H-pyrrol-1-yl)-6,7-dihydrothieno[2,3-c]isoquinoline-2-carboxylate
  31. Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies
  32. Synthesis, virtual screening, and computational approach of 6-(4-metoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR)
  33. Synthesis, Crystal Growth, and Computational Investigation of New Tetrahydroisoquinoline Derivatives Potent against Molecule Nitric Oxide Synthases
  34. New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies
  35. Insight into crystal structures and identification of potential styrylthieno[2,3-b]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided modeling and simulation approach
  36. A Probe to Surface Reactivity, Crystal Structure, and DFT Investigations for Newly Synthesized 4,5-bis(4-Nitrophenyl)-8a-phenyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione: A Combined Theoretical and Experimental Study
  37. Uridine Derivatives: Synthesis, Biological Evaluation, and In Silico Studies as Antimicrobial and Anticancer Agents
  38. A computational investigation of galactopyranoside esters as antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetics, and bioactivity prediction
  39. Synthesis, X-ray crystal structure, Hirshfeld surface analysis and computational investigation into the potential inhibitory action of novel 6-(p-tolyl)-2-((p-tolyl)thio)methyl-7H-[1.2.4]triazolo[5,1-b][1,3,4]thiadiazine inh...
  40. Efficient Antibacterial/Antifungal Activities: Synthesis, Molecular Docking, Molecular Dynamics, Pharmacokinetic, and Binding Free Energy of Galactopyranoside Derivatives
  41. Vaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins
  42. Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites
  43. Synthesis, crystal structure, and a molecular modeling approach to identify effective antiviral hydrazide derivative against the main protease of SARS-CoV-2
  44. Insight into the Crystal Structures and Potential of Two Newly Synthesized Naproxen-Based Hydrazide Derivatives as Potent COX-2 Inhibitors
  45. Synthesis, virtual screening and computational approach of a quinoxaline derivative as potent anti-HIV agent targeting the reverse transcriptase enzyme
  46. Vaccinomics to Design a Multi-Epitopes Vaccine for Acinetobacter baumannii
  47. In silico approach for potential antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetic and bioactivity predictions of galactopyranoside derivatives
  48. Synthesis, crystal structure investigation and computational approach to discover potential hydrazide derivatives as a potent inhibitor of cyclooxygenase‐2 enzyme
  49. Molecular docking study and molecular dynamics simulation of ethyl 3,5‐diphenyl‐1 H ‐pyrrole‐2‐carboxylate and (Z)‐ethyl‐2‐(3‐oxo‐1,3‐diphenylprop‐1‐enylamino)acetate
  50. Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies
  51. An overview on novel synthetic approaches and medicinal applications of benzimidazole compounds
  52. Synthesis, Crystal structure, Hirshfeld surface Analysis and computational approach of new 2-methylbenzimidazo[1,2-a]pyrimidin-4(1H)-one
  53. Synthesis and Identification of Novel Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach
  54. Synthesis, X-ray, spectroscopic characterization, Hirshfeld surface analysis, DFT calculation and molecular docking investigations of a novel 7-phenyl-2,3,4,5-tetrahydro-1H-1,4- diazepin-5-one derivative
  55. Synthesis, spectroscopic characterizations, DFT, molecular docking and molecular dynamics simulations of a novel 2-methyl-3H-benzimidazolo[1,2-b][1,2,4]triazepin-4(5H)-one
  56. A triazolopyrimidine derivative as corrosion inhibitor for mild steel in HCl solution
  57. Synthesis, anticancer evaluation in vitro, DFT, Hirshfeld surface analysis of some new 4-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one derivatives
  58. Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate
  59. Synthesis, biological activity and molecular modeling of a new series of condensed 1,2,4-triazoles
  60. A newly synthesized 6-methyl-7H,8H,9H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one for potential inhibitor of adenosine A1 receptor: a combined experimental and computational studies
  61. Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 5-Bromo-1-decyl-2,3-dihydro-1H- indolin-2-one
  62. Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1H-indole-2,3-dione
  63. Synthesis, spectroscopic characterization, thermal, XRD crystal structure, the PLATON structural analysis, and theoretical studies of a new 1,2,4-triazolo-[1,5-a]pyrimidines derivatives
  64. Synthesis, NMR characterization, DFT and anti-corrosion on carbon steel in 1M HCl of two novel 1,5-benzodiazepines
  65. Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile
  66. Electrochemical, DFT and MD simulation of newly synthesized triazolotriazepine derivatives as corrosion inhibitors for carbon steel in 1 M HCl
  67. Multidimensional insights involving electrochemical andin silicoinvestigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
  68. Synthesis, crystal structure, DFT, molecular dynamics simulation and evaluation of the anticorrosion performance of a new pyrazolotriazole derivative
  69. Synthesis, crystal structure, Hirshfeld surface analysis, and DFT calculations of new 1-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-6-methoxy-1H-benzimidazol-2(3H)-one
  70. Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methylphenyl)-6-nitro-1H-indazole
  71. Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[3,4-f][1,2,4]triazepino[2,3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole derivatives
  72. Ethyl 3-methyl-1-oxo-4H-1,4-benzothiazine-2-carboxylate monohydrate
  73. Ethyl 2-[(2E)-4-decyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]acetate
  74. 1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one
  75. Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
  76. (3R,4Z)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  77. Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate
  78. 1-Benzyl-3-methylquinoxalin-2(1H)-one
  79. A monoclinic modification of (4Z)-1-benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  80. 2-Benzyl-6-nitro-2H-indazole
  81. 3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1H-indazole
  82. Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2- a ]benzimidazole hydrate
  83. (4Z)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  84. 1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
  85. 1-(6-Nitro-1H-indazol-1-yl)ethanone
  86. 1-(Prop-2-en-1-yl)-3-[(prop-2-en-1-yl)oxy]quinoxalin-2(1H)-one
  87. (E)-N-[(Anthracen-9-yl)methylidene]hydroxylamine
  88. 2-(1-Hexyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile
  89. 1-Chloro-3-(6-nitro-1H-indazol-1-yl)propan-2-ol
  90. 3-Chloro-2-ethyl-6-nitro-2H-indazole
  91. 1,4-Di-n-octyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
  92. (4Z)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  93. 1-{[3-(Thiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
  94. Ethyl 2-(6-nitro-1H-indazol-1-yl)acetate
  95. (E)-4-Methoxy-3,5-dimethyl-2-[(3-nitrophenyl)ethenyl]pyridine
  96. 9-Ethyl-6-methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-one
  97. 1-Benzyl-3-hydroxy-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  98. 4-Amino-5-tetradecylamino-4H-1,2,4-triazol-1-ium chloride
  99. (4Z)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  100. 7,9-Didodecyl-6-methyl-3H,7H,8H,9H,9aH-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one
  101. (7R)-6-Methyl-7,9-bis(prop-2-yn-1-yl)-7H,8H,9H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8-one
  102. 6-Methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-thione
  103. (3S,4S)-4-Phenyl-1,5-bis(prop-2-en-1-yl)-3-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one