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