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