All Stories

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