All Stories

  1. Frontiers in Computational Chemistry: Volume 6
  2. Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases
  3. Exploiting Dengue Virus Protease as a Therapeutic Target: Current Status, Challenges and Future Avenues
  4. Site-directed Fragnomics and MD Simulations Approaches to Identify Interleukin- 2 Inhibitors
  5. Exploring the Molecular Mechanisms of 17β-HSD5-induced Carcinogenicity of Catha Edulis via Molecular Modeling Approach.
  6. Frontiers in Computational Chemistry: Volume 5
  7. Synthesis of Novel 8-Hydroxyquinoline Derivatives through Mannich Reaction and their Biological Evaluation as Potential Immunomodulatory Agents
  8. Computational Overview of Mycobacterial Thymidine Monophosphate Kinase
  9. Isolation of Cardamonin and Pinostrobin Chalcone from the Rhizomes of Boesenbergia rotunda (L.) Mansf. and their Cytotoxic Effects on H-29 and MDA-MB-231 Cancer Cell Lines
  10. Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition
  11. 2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies
  12. Protein kinase A-dependent insulinotropic effect of selected flavonoids
  13. Molecular dynamics simulation of interleukin-2 and its complex and determination of the binding free energy
  14. Catalytic asymmetric synthesis of indole derivatives as novel α -glucosidase inhibitors in vitro
  15. Synthesis, and In Vitro and In Silico α-Glucosidase Inhibitory Studies of 5-Chloro-2-Aryl Benzo[d]thiazoles
  16. Analyzing the Behavior of Neuronal Pathways in Alzheimer's Disease Using Petri Net Modeling Approach
  17. Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier
  18. Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors
  19. Computational and biological characterization of fusion proteins of two insecticidal proteins for control of insect pests
  20. Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
  21. Studies of Flavokawain B Type Chalcones and their Cytotoxic Effects
  22. Structural and Functional Characterization of RNA-binding Site of Rev and Rev-Response-Element RNA Complex via All Atom Molecular Dynamics Simulations
  23. Eriodictyol stimulates insulin secretion through cAMP/PKA signaling pathway in mice islets
  24. 5-Acetyl-6-methyl-4-aryl-3,4-dihydropyrimidin-2(1 H )-ones: As potent urease inhibitors; synthesis, in vitro screening, and molecular modeling study
  25. Pharmacologically Safe Nanomicelles of Amphotericin B With Lipids: Nuclear Magnetic Resonance and Molecular Docking Approach
  26. Synthesis of thiobarbituric acid derivatives: In vitro α -glucosidase inhibition and molecular docking studies
  27. Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors
  28. Reprofiling of full-length phosphonated carbocyclic 2′-oxa-3′-aza-nucleosides toward antiproliferative agents: Synthesis, antiproliferative activity, and molecular docking study
  29. Synthesis, molecular structure, spectral analysis, and biological activity of new malonamide derivatives as α-glucosidase inhibitors
  30. Frontiers in Computational Chemistry
  31. Superoxide scavenging and antiglycation activity of rhinacanthins-rich extract obtained from the leaves of Rhinacanthus nasutus
  32. Interleukin-4 receptor signaling and its binding mechanism: A therapeutic insight from inhibitors tool box
  33. Synthesis of pyrimidine-2,4,6-trione derivatives: Anti-oxidant, anti-cancer, α-glucosidase, β-glucuronidase inhibition and their molecular docking studies
  34. Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors
  35. 3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model
  36. The immunomodulation potential of the synthetic derivatives of benzothiazoles: Implications in immune system disorders through in vitro and in silico studies
  37. In silico based investigation of dynamic variations in neprilysin (NEP and NEP2) proteins for extracting the point of specificity
  38. Synthesis and dynamics studies of barbituric acid derivatives as urease inhibitors
  39. Binding site identification and role of permanent water molecule of PIM-3 kinase: A molecular dynamics study
  40. Structure based 3D-QSAR studies of Interleukin-2 inhibitors: Comparing the quality and predictivity of 3D-QSAR models obtained from different alignment methods and charge calculations
  41. In-silico identification of the binding mode of synthesized adamantyl derivatives inside cholinesterase enzymes
  42. Gd-Complexes of New Arylpiperazinyl Conjugates of DTPA-Bis(amides): Synthesis, Characterization and Magnetic Relaxation Properties
  43. 3D Structure Prediction of Human β1-Adrenergic Receptor via Threading-Based Homology Modeling for Implications in Structure-Based Drug Designing
  44. Design and synthesis of chalcone derivatives as potent tyrosinase inhibitors and their structural activity relationship
  45. Frontiers in Computational Chemistry
  46. Synthesis, Bioactivity, Molecular Docking and POM Analyses of Novel Substituted Thieno[2,3-b]thiophenes and Related Congeners
  47. Human serum albumin-specific recognition of the natural herbal extract of Stryphnodendron polyphyllum through STD NMR, hyphenations and docking simulation studies
  48. Evaluation of binding competition and group epitopes of acetylcholinesterase inhibitors by STD NMR, Tr-NOESY, DOSY and molecular docking: an old approach but new findings
  49. CoMFA and CoMSIA studies on a series of fluroquinolone derivatives for potential anti-inflammatory activity
  50. Synthesis, Anti-microbial and Molecular Docking Studies of Quinazolin-4(3H)-one Derivatives
  51. Design of New and Potent Diethyl Thiobarbiturates as Urease Inhibitors: A Computational Approach
  52. Structure-based design, synthesis and biological evaluation of β-glucuronidase inhibitors
  53. Structure-based 3D-QSAR studies on quinazoline derivatives as platelets-derived growth factor (PDGFR) inhibitors
  54. In Silico Identification and Evaluation of Leads for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease Using Complex Based Pharmacophore Mapping and Virtual Screening
  55. First ComprehensiveIn SilicoAnalysis of the Functional and Structural Consequences of SNPs in HumanGalNAc-T1Gene
  56. Structural Basis of Binding and Rationale for the Potent Urease Inhibitory Activity of Biscoumarins
  57. The exploration of interaction studies of smaller size, mostly ignored yet intrinsically inestimable molecules towards BSA; An example of STD and DOSY NMR
  58. Molecular docking- and genetic algorithm-based approaches to produce robust 3D-QSAR models
  59. Bioisosteric approach in designing new monastrol derivatives: An investigation on their ADMET prediction using in silico derived parameters
  60. Brine shrimp lethality assay ‘an effective prescreen’: Microwave-assisted synthesis, BSL toxicity and 3DQSAR studies-based designing, docking and antitumor evaluation of potent chalcones
  61. Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor
  62. In-Silico Analysis of Chromone Containing Sulfonamide Derivatives as Human Carbonic Anhydrase Inhibitors
  63. Identification of novel Interleukin-2 inhibitors through computational approaches
  64. In vitro and in silico exploration of IL-2 inhibition by small drug-like molecules
  65. Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation
  66. A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors
  67. In-vitro immunomodulatory and anti-cancerous activities of biotransformed products of Dianabol through Azadirachta indica and its molecular docking studies
  68. Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone
  69. Development of robust QSAR model using rapid overlay of crystal structures (ROCS) based alignment: a test case of Tubulin inhibitors
  70. A combined 3D-QSAR and molecular docking strategy to understand the binding mechanism of V600EB-RAF inhibitors
  71. Erratum to: Three-dimensional quantitative structure–activity relationship (CoMSIA) analysis of bis-coumerine analogues as urease inhibitors
  72. Combined Pharmacophore and 3D-QSAR Study on A Series of Staphylococcus aureus Sortase A inhibitors
  73. Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity
  74. Synthesis, biological evaluation, and molecular docking studies of benzyl, alkyl and glycosyl [2-(arylamino)-4,4-dimethyl-6-oxo-cyclohex-1-ene]carbodithioates, as potential immunomodulatory and immunosuppressive agents
  75. Three-dimensional quantitative structure–activity relationship (CoMSIA) analysis of bis-coumerine analogues as urease inhibitors
  76. A Novel Pharmacophore Model to Identify Leads for Simultaneous Inhibition of Anti-coagulation and Anti-inflammatory Activities of Snake Venom Phospholipase A2
  77. In Silico and In Vitro Immunomodulatory Studies on Compounds of Lindelofia stylosa
  78. Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities
  79. 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy
  80. Molecular modeling-based antioxidant arylidene barbiturates as urease inhibitors
  81. In silico studies on 2,3-dihydro-1,5-benzothiazepines as cholinesterase inhibitors
  82. Optimization of Structure Based Virtual Screening Protocols Against Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents
  83. Synthesis and QSAR analysis of chalcone derivatives as nitric oxide inhibitory agent
  84. Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking
  85. Molecular docking studies of potent inhibitors of tyrosinase and α-glucosidase
  86. Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field
  87. Ligand-Based 3D-QSAR Studies of Diaryl Acyl-sulfonamide Analogues as Human Umbilical Vein Endothelial Cells Inhibitors Stimulated by VEGF
  88. Molecular and structural determinants of adamantyl susceptibility to HLA-DRs allelic variants: an in silico approach to understand the mechanism of MLEs
  89. Synthesis, antioxidant activities and urease inhibition of some new 1,2,4-triazole and 1,3,4-thiadiazole derivatives
  90. Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors
  91. Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening
  92. Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors
  93. Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays
  94. Synthesis and biological activity of oxadiazole and triazolothiadiazole derivatives as tyrosinase inhibitors
  95. Classical and QM/MM MD simulations of sodium(I) and potassium(I) ions in aqueous solution
  96. Immunosuppressive Activity of Buxidin andE-Buxenone fromBuxus hyrcana
  97. In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of β-amyloid plaques associated with Alzheimer's disease
  98. Template-based structure prediction and molecular dynamics simulation study of two mammalian Aspartyl-tRNA synthetases
  99. Ligand-based 3D-QSAR Studies of Physostigmine Analogues as Acetylcholinesterase Inhibitors
  100. Molecular dynamics simulation of Axillaridine–A: A potent natural cholinesterase inhibitor
  101. Prediction of Binding Affinities for Hydroxamic Acid Derivatives as Urease Inhibitors by Molecular Docking and 3D-QSAR Studies
  102. An investigation of the kinetic and anti-angiogenic properties of plant glycoside inhibitors of thymidine phosphorylase
  103. Receptor-Based 3D-QSAR Study for Recognizing True Binding Mode of Mercaptoacyldipeptides at the Active Site of Neutral Endopeptidase
  104. CoMFA and CoMSIA 3D-QSAR analysis on hydroxamic acid derivatives as urease inhibitors
  105. In silicostudies of urease inhibitors to explore ligand-enzyme interactions
  106. Receptor-Based Modeling and 3D-QSAR for a Quantitative Production of the Butyrylcholinesterase Inhibitors Based on Genetic Algorithm
  107. 3D-QSAR CoMFA studies on bis-coumarine analogues as urease inhibitors: A strategic design in anti-urease agents
  108. Family 18 chitolectins: Comparison of MGP40 and HUMGP39
  109. Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors
  110. Biological and molecular docking studies on coagulin-H: Human IL-2 novel natural inhibitor
  111. Withanolides, a new class of natural cholinesterase inhibitors with calcium antagonistic properties
  112. Juliflorine: A potent natural peripheral anionic-site-binding inhibitor of acetylcholinesterase with calcium-channel blocking potential, a leading candidate for Alzheimer’s disease therapy
  113. Presence of Antispasmodic, Antidiarrheal, Antisecretory, Calcium Antagonist and Acetylcholinesterase Inhibitory Steroidal Alkaloids inSarcococca saligna
  114. Cholinesterase inhibitory and spasmolytic potential of steroidal alkaloids
  115. New pregnane-type steroidal alkaloids from Sarcococca saligna and their cholinesterase inhibitory activity
  116. Kinetics and structure–activity relationship studies on pregnane-type steroidal alkaloids that inhibit cholinesterases
  117. New Cholinesterase-Inhibiting Steroidal Alkaloids fromSarcococca saligna
  118. 3D-QSAR Studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA)
  119. Molecular Docking Studies of Natural Cholinesterase-Inhibiting Steroidal Alkaloids fromSarcococcasaligna
  120. New Steroidal Alkaloids FromSarcococca Saligna
  121. Pregnane-Type Steroidal Alkaloids ofSarcococca saligna: a New Class of Cholinesterase Inhibitors