All Stories

  1. Discovery of potent maternal embryonic leucine zipper kinase (MELK) inhibitors of novel chemotypes using structure-based pharmacophores
  2. Synthesis, anticancer evaluation and docking studies of novel adamantanyl-1,3,4-oxadiazol hybrid compounds as Aurora-A kinase inhibitors
  3. Tableting-induced mechanochemical matrix crosslinking: Towards non-disintegrating chitosan-based sustained delivery tablets
  4. Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study
  5. Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as case study
  6. Development of phosphoinositide 3-kinase delta (PI3Kδ) inhibitors as potential anticancer agents through the generation of ligand-based pharmacophores and biological screening
  7. Asenapine as a Potential Lead Inhibitor against Central Ca2+/Calmodulin-Dependent Protein Kinase II: Investigation by Docking Simulation and Experimental Validation
  8. Discovery of new STAT3 inhibitors as anticancer agents using ligand-receptor contact fingerprints and docking-augmented machine learning
  9. Molecular docking, molecular dynamics simulations and in vitro screening reveal cefixime and ceftriaxone as GSK3β covalent inhibitors
  10. A Click Synthesis, Molecular Docking and Biological Evaluation of 1,2,3-triazoles-benzoxazepine hybrid as potential anticancer agents
  11. Dipeptidyl Peptidase-IV Blockers Potently Inhibit Monoglyceride Lipase: Investigation By Docking Studies And In Vitro Bioassay
  12. Ligand-based Modeling of CXC Chemokine Receptor 4 and Identification of Inhibitors of Novel Chemotypes as Potential Leads towards New Anti- COVID-19 Treatments
  13. Biological Evaluation and Reverse Pharmacophore Mapping of Innovative Bis-Triazoles as Promising Anticancer Agents
  14. Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study
  15. Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores
  16. Vitamin B12 binding to mutated human transcobalamin, in-silico study of TCN2 alanine scanning and ClinVar missense mutations/SNPs
  17. Reported Adverse Effects and Attitudes among Arab Populations Following COVID-19 Vaccination: A Large-Scale Multinational Study Implementing Machine Learning Tools in Predicting Post-Vaccination Adverse Effects Based on Predisposing Factors
  18. Activity Cliffs As Protein-Related Phenomenon: Investigation Using Machine Learning Against Numerous Protein Kinases
  19. Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study
  20. Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning
  21. Discovery of new potent lysine specific histone demythelase-1 inhibitors (LSD-1) using structure based and ligand based molecular modelling and machine learning
  22. Design and Synthesis of New JAK1 Inhibitors based on Sulfonamide- Triazine Conjugates
  23. Inhibition of protein kinases by proton pump inhibitors: computational screening and in vitro evaluation
  24. Inhibition of aggregation of amyloid-β through covalent modification with benzylpenicillin; potential relevance to Alzheimer's disease
  25. Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related TMPRSS2 as case study
  26. Structure-Based Discovery and Bioactivity Evaluation of Novel Aurora-A Kinase Inhibitors as Anticancer Agents via Docking-Based Comparative Intermolecular Contacts Analysis (dbCICA)
  27. Comprehensive Structural and Molecular Comparison of Spike Proteins of SARS-CoV-2, SARS-CoV and MERS-CoV, and Their Interactions with ACE2
  28. Pharmacophore modeling of JAK1: A target infested with activity-cliffs
  29. Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In vitro Assay
  30. Ligand Based Pharmacophore Modeling Followed by Biological Screening Lead to Discovery of Novel PDK1 Inhibitors as Anticancer Agents
  31. Design and Synthesis of New Sulfonamides-Based Flt3 Inhibitors
  32. Discovery of new JNK3 inhibitory chemotypes via QSAR-Guided selection of docking-based pharmacophores and comparison with other structure-based pharmacophore modeling methods
  33. Discovery of New Phosphoinositide 3-kinase Delta (PI3Kδ) Inhibitors via Virtual Screening using Crystallography-derived Pharmacophore Modelling and QSAR Analysis
  34. Degradability of chitosan micro/nanoparticles for pulmonary drug delivery
  35. Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods
  36. The herbicide quinclorac as potent lipase inhibitor: Discovery via virtual screening and in vitro/in vivo validation
  37. Inhibition of dipeptidyl peptidase IV by fexofenadine: Virtual screening study
  38. Leader for anticancer
  39. Ligand-based modeling of Akt3 lead to potent dual Akt1/Akt3 inhibitor
  40. Synthesis and Structure-Activity Relationship; Exploration of some Potent Anti-Cancer Phenyl Amidrazone Derivatives
  41. Discovery of new Gyrase β inhibitors via structure based modeling
  42. Exploring the influence of culture conditions on kefir's anticancer properties
  43. Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand–Receptor Complexes
  44. Ligand-based computational modelling of platelet-derived growth factor beta receptor leading to new angiogenesis inhibitory leads
  45. Novel nanoparticles based on chitosan-dicarboxylate conjugates via tandem ionotropic/covalent crosslinking with tripolyphosphate and subsequent evaluation as drug delivery vehicles
  46. Docking-based comparative intermolecular contacts analysis and in silico screening reveal new potent acetylcholinesterase inhibitors
  47. Simulated annealing molecular dynamics and ligand–receptor contacts analysis for pharmacophore modeling
  48. Computational modeling of the bat HKU4 coronavirus 3CLpro inhibitors as a tool for the development of antivirals against the emerging Middle East respiratory syndrome (MERS) coronavirus
  49. Unsupervised pharmacophore modeling combined with QSAR analyses revealed novel low micromolar SIRT2 inhibitors
  50. pharmacophore modelling
  51. Rosmarinic acid reverses the effects of metronidazole-induced infertility in male albino rats
  52. Discovery of novel potent nuclear factor kappa-B inhibitors (IKK-β) via extensive ligand-based modeling and virtual screening
  53. Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies
  54. Computer-aided discovery of new FGFR-1 inhibitors followed by in vitro validation
  55. Discovery of potent adenosine A2a antagonists as potential anti-Parkinson disease agents. Non-linear QSAR analyses integrated with pharmacophore modeling
  56. Novel anticancer compound [trifluoromethyl-substituted pyrazole N-nucleoside] inhibits FLT3 activity to induce differentiation in acute myeloid leukemia cells
  57. Pharmacophore and QSAR Modeling of Neuronal Nitric Oxide Synthase Ligands and Subsequent Validation and In Silico Search for New Scaffolds
  58. Cytotoxic activity of the novel heterocyclic compound G-11 is primarily mediated through intrinsic apoptotic pathway
  59. Discovery of new selective cytotoxic agents against Bcl-2 expressing cancer cells using ligand-based modeling
  60. Innovative computer-aided methods for the discovery of new kinase ligands
  61. Inhibitory Effects of New Mercapto Xanthine Derivatives in Human mcf7 and k562 Cancer Cell Lines
  62. QSAR studies in the discovery of novel type-II diabetic therapies
  63. Synthesis and characterization of chitosan-lactate–phthalate and evaluation of the corresponding zinc- and aluminum-crosslinked beads as potential controlled release matrices
  64. β-Caryophyllene as putative male contraceptive: enhances spermatogenesis but not spermiogenesis in albino rats
  65. Synthesis and evaluation of novel diphenylthiazole derivatives as potential anti-inflammatory agents
  66. Antiproliferative activity of the isoindigo 5′-Br in HL-60 cells is mediated by apoptosis, dysregulation of mitochondrial functions and arresting cell cycle at G0/G1 phase
  67. Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors
  68. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
  69. The Anticancer Activity of the Substituted Pyridone-Annelated Isoindigo (5'-Cl) Involves G0/G1 Cell Cycle Arrest and Inactivation of CDKs in the Promyelocytic Leukemia Cell Line HL-60
  70. Tryptophan and thiosemicarbazide derivatives: design, synthesis, and biological evaluation as potential β-d-galactosidase and β-d-glucosidase inhibitors
  71. Enhanced drug encapsulation and extended release profiles of calcium–alginate nanoparticles by using tannic acid as a bridging cross-linking agent
  72. Discovery of nanomolar phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis
  73. Oleuropein potently inhibits mammalian target of rapamycin: possible involvement of tandem anomeric hyperconjugation–Michael reaction
  74. Ritodrine inhibits neuronal nitric oxide synthase, a potential link between tocolysis and autism
  75. The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators
  76. Elaborate ligand-based modeling reveals new human neutrophil elastase inhibitors
  77. Synthesis and Antitumor Activities of Some NewN1-(Flavon-6-yl)amidrazone Derivatives
  78. Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis
  79. Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors
  80. Design, Synthesis and Biological Evaluation of N4-Sulfonamido- Succinamic, Phthalamic, Acrylic and Benzoyl Acetic Acid Derivatives as Potential DPP IV Inhibitors
  81. Elaborate Ligand-Based Modeling Coupled with Multiple Linear Regression and k Nearest Neighbor QSAR Analyses Unveiled New Nanomolar mTOR Inhibitors
  82. Preparation andin vitrocharacterization of glibenclamide-loaded alginate hexyl-amide beads: a novel drug delivery system to improve the dissolution rate
  83. Synthesis and characterization of new derivatives of alginic acid and evaluation of their iron(III)-crosslinked beads as potential controlled release matrices
  84. Regression of endometrial implants treated with vitamin D3 in a rat model of endometriosis
  85. New leads for DPP IV inhibition: structure-based pharmacophore mapping and virtual screening study
  86. Sunitinib as an anti-endometriotic agent
  87. Synthesis of a Novel Chitosan-Based Polymer and Application as a Matrix for Controlled Drug Delivery
  88. Naproxen and Cromolyn as New Glycogen Synthase Kinase 3β Inhibitors for Amelioration of Diabetes and Obesity: An Investigation by Docking Simulation and Subsequent In Vitro/In Vivo Biochemical Evaluation
  89. Design, synthesis and structure–activity relationship of new HSL inhibitors guided by pharmacophore models
  90. Elaborate ligand-based modeling reveal new migration inhibitory factor inhibitors
  91. Pharmacophore modeling, homology modeling, and in silico screening reveal mammalian target of rapamycin inhibitory activities for sotalol, glyburide, metipranolol, sulfamethizole, glipizide, and pioglitazone
  92. β-Caryophyllene causes regression of endometrial implants in a rat model of endometriosis without affecting fertility
  93. Evaluation of naproxen and cromolyn activities against cancer cells viability, proliferation, apoptosis, p53 and gene expression of survivin and caspase-3
  94. Ligand-based pharmacophore exploration and QSAR analysis of transition state analogues followed by in silico screening guide the discovery of new sub-micromolar β-secreatase inhibitors
  95. Synthesis and biological activity assays of some new N1-(flavon-7-yl)amidrazone derivatives and related congeners
  96. Extensive ligand-based modeling and in silico screening reveal nanomolar inducible nitric oxide synthase (iNOS) inhibitors
  97. Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors
  98. Famotidine inhibits glycogen synthase kinase-3β: An investigation by docking simulation and experimental validation
  99. Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca2+/calmodulin-dependent protein kinase II inhibitory leads
  100. Elaborate ligand-based modeling reveal new submicromolar Rho kinase inhibitors
  101. Effect of particle morphology and pore size on the release kinetics of ephedrine from mesoporous MCM-41 materials
  102. Design, synthesis, and biological evaluation of sulfonic acid ester and benzenesulfonamide derivatives as potential CETP inhibitors
  103. Ethosuximide and Phenobarbital Promote Wound Healing via Enhancing Collagenization
  104. Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads
  105. Discovery of New Antifungal Leads via Pharmacophore Modeling and QSAR Analysis of Fungal N‐Myristoyl Transferase Inhibitors Followed by In Silico Screening
  106. Thujone corrects cholesterol and triglyceride profiles in diabetic rat model
  107. Discovery of new nanomolar peroxisome proliferator-activated receptor γ activators via elaborate ligand-based modeling
  108. Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation
  109. Preparation of Silver- and Zinc-Doped Mullite-Based Ceramics Showing Anti-Bacterial Biofilm Properties
  110. Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies
  111. Preparation of Polyester-Based Metal-Cross Linked Polymeric Composites as Novel Materials Resistant to Bacterial Adhesion and Biofilm Formation
  112. Rational exploration of new pyridinium-based HSP90α inhibitors tailored to thiamine structure
  113. Some sulfonamide drugs inhibit ATPase activity of heat shock protein 90: investigation by docking simulation and experimental validation
  114. Elaborate Ligand-Based Modeling Reveals New Nanomolar Heat Shock Protein 90α Inhibitors
  115. Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay
  116. Discovery of new β-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
  117. Discovery of new β-d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
  118. Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent β-secretase inhibitory leads
  119. Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration
  120. Pharmacophore and QSAR modeling of estrogen receptor β ligands and subsequent validation and in silico search for new hits
  121. In Silico Screening for Non‐nucleoside HIV‐1 Reverse Transcriptase Inhibitors Using Physicochemical Filters and High‐Throughput Docking Followed by In Vitro Evaluation
  122. Inhibition of dipeptidyl peptidase IV (DPP IV) is one of the mechanisms explaining the hypoglycemic effect of berberine
  123. Homology modeling of MCH1 receptor and validation by docking/scoring and protein-aligned CoMFA
  124. Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis, and Shape-Complemented in Silico Screening Allow Access to Novel Influenza Neuraminidase Inhibitors
  125. Docking Simulations and in Vitro Assay Unveil Potent Inhibitory Action of Papaverine against Protein Tyrosine Phosphatase 1B
  126. Discovery of DPP IV Inhibitors by Pharmacophore Modeling and QSAR Analysis followed by in silico Screening
  127. Development of predictive in silico model for cyclosporine- and aureobasidin-based P-glycoprotein inhibitors employing receptor surface analysis
  128. Inhibition of glycogen synthase kinase by curcumin: Investigation by simulated molecular docking and subsequentin vitro/in vivoevaluation
  129. Combining Ligand-Based Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis and in Silico Screening for the Discovery of New Potent Hormone Sensitive Lipase Inhibitors
  130. Pharmacophore Modeling, Quantitative Structure–Activity Relationship Analysis, and in Silico Screening Reveal Potent Glycogen Synthase Kinase-3β Inhibitory Activities for Cimetidine, Hydroxychloroquine, and Gemifloxacin
  131. Olanzapine inhibits glycogen synthase kinase-3β: An investigation by docking simulation and experimental validation
  132. Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening
  133. Sodium lauryl sulfate impedes drug release from zinc-crosslinked alginate beads: Switching from enteric coating release into biphasic profiles
  134. Combining docking, scoring and molecular field analyses to probe influenza neuraminidase–ligand interactions
  135. Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening
  136. Effect of Ionic Crosslinking on the Drug Release Properties ofChitosan Diacetate Matrices
  137. Discovery of potent inhibitors of pseudomonal quorum sensing via pharmacophore modeling and in silico screening
  138. Synthesis and in vitro behavior of iron-crosslinked N-methyl and N-benzyl hydroxamated derivatives of alginic acid as controlled release carriers
  139. Berberine potently inhibits protein tyrosine phosphatase 1B: Investigation by docking simulation and experimental validation
  140. Effects of Variable Docking Conditions and Scoring Functions on Corresponding Protein-Aligned Comparative Molecular Field Analysis Models Constructed from Diverse Human Protein Tyrosine Phosphatase 1B Inhibitors
  141. Ligand-based assessment of factor Xa binding site flexibility via elaborate pharmacophore exploration and genetic algorithm-based QSAR modeling
  142. QSPR modeling of pseudoternary microemulsions formulated employing lecithin surfactants: Application of data mining, molecular and statistical modeling
  143. Development of quantitative structure–property relationship models for pseudoternary microemulsions formulated with nonionic surfactants and cosurfactants: application of data mining and molecular modeling
  144. Synthesis of iron-crosslinked chitosan succinate and iron-crosslinked hydroxamated chitosan succinate and their in vitro evaluation as potential matrix materials for oral theophylline sustained-release beads
  145. Spectrophotometric and Conductometric Study of the Complexation of Ranitidine to Fez+, Fe3+, Al*, Mg*+, Cu", Ni2+ and PtP+ Metal Ions: Pharmaceutical Implications
  146. N-Acyliminium ion cyclisation versus rearrangement. The synthesis of 13,13-dimethylberberines and 3,4-dimethylisoquinolin-1-ones
  147. The bis(homoallylic) stabilisation of an acyliminium ion and reactions with nucleophiles
  148. The Oxidation of Homophthalimide Derivatives by Dioxygen in Alkaline Media and Cleavage-Cyclisation Reactions
  149. A Concise Route to Tetrahydrophenanthridinones and Functionalised Isoquinolones