All Stories

  1. Non-covalent interactions govern multifunctionality in a Cobalt(II) thiocyanate-thiadiazolium complex: Optical, dielectrical, Thermal and antimicrobial evidence
  2. Design, characterization, and catalytic-antioxidant evaluation of novel Cu/M (M = Co, Ni, Zn, Ag) heterobimetallic complexes derived from thiazole-phthalimide ligand: Experimental, electrochemical, and DFT insights
  3. Synthesis-controlled polymorphism in bis(Benzylammonium) Tetrathiocyanatocobaltate(II): Distinct crystal packing (C2/c vs. P21) dictates band gap energy and superior antimicrobial performance with computational investigation
  4. A novel ruthenium(VI) benzylidene carbene complex: Synthesis, crystal structure, hirshfeld surface, electrochemical behavior, and DFT insights
  5. Crystal description, vibrational and DFT investigation of a new organic-inorganic compound based on Sn(IV): Bis(3.5-dimethylanilinium) hexachloridostannate (IV) dihydrate (C8H11N)2[SnCl6]·2H2O
  6. Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations
  7. Isolation, characterization, and biological evaluation of endophytic fungi from Phragmites australis: experimental and computational insights
  8. Correction to “Targeting CT-DNA with Novel Dafone–Pd(II) Complexes: In Vitro Cytotoxicity, In Vivo Efficacy, and Computational Insight”
  9. Targeting CT-DNA with Novel Dafone–Pd(II) Complexes: In Vitro Cytotoxicity, In Vivo Efficacy, and Computational Insight
  10. Effect of temperature on structural properties and antibacterial performance of Fe–Co–Al@BTC MOF: A molecular docking and computational perspective
  11. One-pot three-component Synthesis, Structural characterization, Computational investigation, and anti-cancer evaluation of some novel benzo[g][1,3,5]oxadiazocine pyridine carboxamide hybrids
  12. Synthesis, theoretical investigation, and anti-proliferative assessment of novel fused heterocyclic cellulosic derivatives in colorectal Caco-2 cells via suppressing the IL6/STAT3 pathway
  13. Investigation of anticancer and anti-inflammatory efficacies of novel metal complexes: Spectroscopic and thermal characterization, computational investigation, and docking simulation
  14. Elucidating CT-DNA refolding and antitumor efficacy of novel phendione-Pd(II) complexes: A comprehensive computational and experimental study
  15. Greener synthesis of carboxymethyl cellulose connected covalent organic framework/CuFe2O4 as a magnetic nanocomposite with structural, optical, magnetic, and computational insights
  16. Properties and computational insights of catalysts based on amide linked polymer for photo-Fenton remediation of Rhodamine B dye
  17. Sensing platform based on RGO/cellulose-triazole composite for the electrochemical detection of mercury (II) ions in food samples
  18. Structure-based drug design; Computational strategies in drug discovery; Antihypertensive agents; Antiviral drugs; Molecular docking; QSAR; Pharmacological insights
  19. The Effect of Anion, Steric Factors on the Catalytic Activity of Hydrogen Peroxide, Biological Activities, Docking, and DFT Calculations of Novel Mixed Ligand of Copper Complexes
  20. Unreported Biginelli product with potent antifungal activity: Synthesis, DFT insights, and docking simulation analysis
  21. Preliminary evaluation of green terpolymer of nano poly (methyl methacrylate/dimethylaminoethyl methacrylate/acrylamide) for the consolidation of bone artifacts
  22. Corrigendum to “Synthesis, DFT investigation, molecular docking analysis, ADMET studies, and biological evaluation of a novel series of imidazolidinone derivatives as potential antimicrobial agents” [Journal of Molecular Structure 1322 (2025) 140586]
  23. Antimicrobial, antioxidant activities and ADME studies of novel BaSnO3 sulphone cellulose with docking simulation
  24. New mercaptopyrimidine derivatives synthesized with expected antimicrobial and antioxidant properties and theoretical study
  25. Studying the impact of chitosan salicylaldehyde/schiff base/CuFe2O4 in PC3 cells via theoretical studies and inhibition of PI3K/AKT/mTOR signalling
  26. Synthesis, X-ray, Hirshfeld surface analysis, computational investigations, electrochemical analysis, ADME investigations, and insecticidal activities utilized docking simulation of kite-like 2,4,6-triarylpyridine
  27. Synthesis, DFT investigation, molecular docking analysis, ADMET studies, and biological evaluation of a novel series of imidazolidinone derivatives as potential antimicrobial agents
  28. Novel Schiff base Cu( ii ) and Au( iii ) complexes: spectroscopic, computational, and electrochemical insights for H 2 ...
  29. Carrageenan grafted with acrylic acid and sulfonamide induces apoptosis and suppresses proliferation in A549 lung cancer cells: synthesis, cytotoxicity, gene expression, and in silico studies
  30. Novel thiazole–phthalimide-based heterobimetallic Cu( ii )–M( ii ) complexes: synthesis, characterization, and therapeutic properties against arsenic-...
  31. Exploring novel bromo heterocyclic scaffold and theoretical explanation of their biological actions
  32. Fabrication and Evaluation of Polyacrylate Nanocomposites Embedded With Metal Oxides as Enhanced Multipurpose Nanocarriers for Long‐Term Anti‐Inflammatory and Amazing Antimicrobial Properties
  33. Alginate sulfonamide hydrogel beads for 5-fluorouracil delivery: Antitumor activity, cytotoxicity assessment, and theoretical investigation
  34. Synthesis, In Silico Studies, Antimicrobial, Antioxidant Activities, Docking Simulation, and Computational Analysis of Novel Acrylamide Derivatives
  35. Exploring novel benzene sulfonamide derivatives: Synthesis, ADME studies, anti-proliferative activity, docking simulation, and emphasizing theoretical investigations
  36. Comparative, synthesis, ADME studies, and electrochemical studies, of the divalent and monovalent binuclear complexes of malonate derivatives
  37. Antimicrobial, anticancer activities, molecular docking, and DFT/B3LYP/LANL2DZ analysis of heterocyclic cellulose derivative and their Cu-complexes
  38. Author Correction: Anti-proliferative activity, molecular genetics, docking analysis, and computational calculations of uracil cellulosic aldehyde derivatives
  39. Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O2N2 ligand
  40. Unexpected products using Biginelli reaction: Synthesis, antimicrobial potency, docking simulation, and DFT investigations of some new amidopyridines
  41. Supramolecular assembly involving weak hydrogen bonds, anti-parallel π···π stacking and O···C tetrel bonding interactions and LOX studies in a 1H-pyrazol-1-yl)thiazole-4-carboxylate derivative: An experimental and theoretical study
  42. Designing a green poly(β-amino ester) for the delivery of nicotinamide drugs with biological activities and conducting a DFT investigation
  43. Antioxidant-rich brilliant polymeric nanocomposites for quick and efficient non-enzymatic hydrogen peroxide sensor
  44. Novel pyrazole and imidazolone compounds: synthesis, X-ray crystal structure with theoretical investigation of new pyrazole and imidazolone compounds anticipated insecticide’s activities against targeting Plodia interpunctella and nilaparvata...
  45. Accurate, affordable, and easy electrochemical detection of ascorbic acid in fresh fruit juices and pharmaceutical samples using an electroactive gelatin sulfonamide
  46. Construction, molecular docking simulation and evaluation of electrochemical properties of polymeric nanospheres comprising novel synthesized monomer via green microemulsion polymerization
  47. Antimicrobial, antioxidant, mechanistic, docking simulation, and electrochemical studies for grafting polymerization of novel sulphonated gelatin derived from chicken feet
  48. Novel bis pyrimidine-pyrazolone and pyridinyl-4,5-dihydropyrimido[2,1[1]-c,1,2,4]triazepine utilized ultrasonic energy, anti-proliferative activity, docking simulation, and theoretical investigation
  49. Numerous Heterocyclic Compounds with an Isonicotinic Moiety have Been Studied for Their Synthesis, Antibacterial, Anticancer, Docking Simulation, and DFT Characteristics
  50. Anti-proliferative activity, molecular genetics, docking analysis, and computational calculations of uracil cellulosic aldehyde derivatives
  51. Synthesis and in-Silico Studies of Some New Thiazole Carboxamide Derivatives with Theoretical Investigation
  52. Synthesis, chemical characterization, and anti-proliferative action of 1,2,4-triazole N-glycoside derivatives
  53. Synthesis, biological activities, molecular docking, theoretical calculations of some 1,3,4-oxadiazoles, 1,2,4-triazoles, and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines derivatives
  54. Regioselective synthesis and computational calculation studies of some new pyrazolyl‐pyridine and bipyridine derivatives
  55. Making a new bromo-containing cellulosic dye with antibacterial properties for use on various fabrics using computational research
  56. Synthesis, antioxidant activity, docking simulation, and computational investigation of novel heterocyclic compounds and Schiff bases from picric acid
  57. Synthesis, antimicrobial activity, theoretical investigation, and electrochemical studies of cellulosic metal complexes
  58. Anti-proliferative activity, molecular docking study of novel synthesized ethoxyphenylbenzene sulfonamide with computational calculations
  59. Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
  60. Synthesis, antimicrobial, antitumor activity, docking simulation, theoretical studies, and electrochemical analysis of novel Cd(II), Co(II), Cu(II), and Fe(III) complexes containing barbituric moiety
  61. Synthesis, reactions and application of chalcones: a systematic review
  62. Synthesis, spectral investigation, biological activities and docking stimulation of novel metal complexes of Trifluoro phenylthiazol derivative with computational studies
  63. Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
  64. Anti-proliferative action, molecular investigation and computational studies of novel fused heterocyclic cellulosic compounds on human cancer cells
  65. A new approach to chromeno[4,3-b]pyridine: Synthesis, X-ray, spectral investigations, hirshfeld surface analysis, and computational studies
  66. Rapid impedimetric detection of cadmium ions using Nanocellulose/ligand/nanocomposite (CNT/Co3O4)
  67. ISONICOTINOHYDRAZIDE CHALCONE BASE AND ITS Ni COMPLEX AS CORROSION INHIBITORS DURING ACID CLEANING: THEORETICAL AND EXPERIMENTAL APPROACHES
  68. Synthesis, anti-cancer activity, gene expression and docking stimulation of 2-thioxoimidazolidin-4-one derivatives
  69. Synthesis of novel antipyrine-azole-S-alkyl derivatives antimicrobial activity, molecular docking, and computational studies
  70. Synthesis, X-ray crystal structure, Hirshfeld analysis and computational investigation of bis(methylthio)acrylonitrile with antimicrobial and docking evaluation
  71. Synthesis, characterization, antibacterial activities, molecular docking, and computational investigation of novel imine-linked covalent organic framework
  72. Spectroscopic studies, DFT calculations, Cytotoxicity activity, docking stimulation of novel metal complexes of Schiff base ligand of isonicotinohydrazide derivative
  73. Synthesis of novel d-α-galactopyranosyl-l-seryl/l-threonyl-l-alanyl-l-alanine as useful precursors of new glycopeptide antibiotics with computational calculations studies
  74. Crystal structure, Hirshfeld surface analysis and computational study of three 2-(4-arylthiazol-2-yl)isoindoline-1,3-dione derivatives
  75. Synthesis, characterization, thermal studies, electrochemical behavior, antimicrobial, docking studies, and computational simulation of triazole‐thiol metal complexes
  76. Synthesis of novel 1,2,3-triazole based acridine and benzothiazole scaffold N-glycosides with anti-proliferative activity, docking studies, and comparative computational studies
  77. Synthesis, anti-proliferative activity, gene expression, docking and DFT investigation of novel pyrazol-1-yl-thiazol-4(5H)-one derivatives
  78. Synthesis, anti‐proliferative activities, docking studies, and DFT calculations of novel isonicotinic mixed complexes
  79. Development of semiconductive foams based on cellulose- benzenesulfonate/CuFe2O4- nanoparticles and theoretical studies with DFT/ B3PW91/LANDZ2 basis set
  80. Synthesis of Cu-Porphyrazines by Annulated Diazepine Rings with Electrochemical, Conductance Activities and Computational Studies
  81. Enhancement of Molecular imprinted polymer as organic fillers on bagasse cellulose fibers with biological evaluation and computational calculations
  82. Experimental and theoretical studies of some propiolate esters derivatives
  83. Synthesis, antimicrobial, anti-proliferative activities, molecular docking and DFT studies of novel pyrazolo[5,1-c][1, 2, 4]triazine-3-carboxamide derivatives
  84. Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies
  85. Synthesis, antimicrobial and antiproliferative activities, molecular docking, and computational studies of novel heterocycles
  86. Theoretical Investigation of some Antimalarial Sulfonamides as COVID-19 Drug Utilizing Computational Calculations and Molecular Docking Study
  87. Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach
  88. Performance efficiency of MIPOH polymers as organic filler on cellulose pulp waste to form cellulosic paper sheets with biological evaluation and computational studies
  89. Electrochemical Detection of Endosulfan Using an AONP-PANI-SWCNT Modified Glassy Carbon Electrode
  90. Synthesis, antimicrobial activities, docking studies and computational calculations of new bis-1,4-phenylene -1H-1,2,3-triazole derivatives utilized ultrasonic energy
  91. Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide
  92. Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole Derivatives
  93. Computer Aid Screening for Potential Antimalarial Choroquinone Compounds as Covid 19 Utilizing Computational Calculations and Molecular Docking Study
  94. Preparation and characterization of novel antibacterial blended films based on modified carboxymethyl cellulose/phenolic compounds
  95. Molecularly Imprinted Polymer and Computational Study of (E)-4-(2- cyano-3-(dimethylamino)acryloyl)benzoic Acid from Poly(ethylene terephthalate) Plastic Waste
  96. Synthesis, anti-proliferative activity, computational studies of tetrazole cellulose utilizing different homogenous catalyst
  97. Synthesis, antimicrobial evaluation, molecular docking and theoretical calculations of novel pyrazolo[1,5-a]pyrimidine derivatives
  98. Oil removal from produced water by agriculture waste adsorbents
  99. Development of Pilot Scale System for Production of Nylon-6 Fibers Grafted with Polydimethylaminoethylmathacrylate (PDMAEMA) for the Application as Ion Exchange
  100. Microwave-assisted synthesis of novel 5-aminouracil-based compound with DFT calculations
  101. Synthesis, antimicrobial activity and quantum calculations of Novel sulphonamide derivatives
  102. Microwave Assisted Synthesis of
  103. Chemistry of terephthalate derivatives: a review
  104. Chemistry of terephthalate derivatives: a review
  105. Synthesis and DFT calculations of aza-Michael adducts obtained from degradation poly(methyl methacrylate) plastic wastes
  106. Synthesis, Biological Evaluation and DFT Calculation of Novel Pyrazole and Pyrimidine Derivatives
  107. Synthesis, Biological Evaluation, Molecular docking and DFT Calculations of Novel Benzenesulfonamide derivatives
  108. Some new metal(II) complexes based on bis-Schiff base ligand derived from 2-acetylethiophine and 2,6-diaminopyridine: Syntheses, structural investigation, thermal, fluorescence and catalytic activity studies
  109. Regioselective Synthesis of Novel Fused Sulphonamide Derivatives Utilizing Microwave Irradiation
  110. Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives
  111. Sun degradation and synthesis of new antimicrobial and antioxidant utilising poly (ethylene terephthalate) waste
  112. Sun degradation and synthesis of new antimicrobial and antioxidant utilising poly (ethylene terephthalate) waste
  113. Microwave Assisted Regioselective Synthesis and Biological Evaluation of Pyrano[2,3-c]Pyridine Derivatives Utilizing DMAP as a Catalyst
  114. chemistry, synthesis
  115. Synthesis, Biological Evaluation of 1,3,4-Oxadiazole, Triazole and Uracil Derivatives from Poly (ethylene terephthalate) Waste
  116. FACILE SYNTHESIS OF IN-VIVO INSECTICIDAL AND ANTIMICROBIAL EVALUATION OF BIS HETEROCYCLIC MOIETY FROM PET WASTE