All Stories

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