All Stories

  1. Phytochemicals as potential AXL inhibitors for cancer therapy: A computational study
  2. Identification of FDA-Approved Drugs as Potential Inhibitors of WEE2: Structure-Based Virtual Screening and Molecular Dynamics with Perspectives for Machine Learning-Assisted Prioritization
  3. Exploring TANK-Binding Kinase 1 in Amyotrophic Lateral Sclerosis: From Structural Mechanisms to Machine Learning-Guided Therapeutics
  4. Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder
  5. Decoding Myosin-3 mutational hotspots: Linking deleterious variants to Duchenne muscular dystrophy severity and psychiatric comorbidities
  6. Microbial metabolite ammonia disrupts TGF-β signaling to promote colon cancer
  7. Seven Hub Genes Associated with Huntington’s Disease and Diagnostic and Therapeutic Potentials Identified by Computational Biology
  8. Biochemical Screening of Phytochemicals and Identification of Scopoletin as a Potential Inhibitor of SARS-CoV-2 Mpro, Revealing Its Biophysical Impact on Structural Stability
  9. Therapeutic Targeting of Interleukin-2-Inducible T-Cell Kinase (ITK) for Cancer and Immunological Disorders: Potential Next-Generation ITK Inhibitors
  10. Phytochemicals Withanolide N and Dryobalanolide as Potential Bioactive Leads for Developing Anticancer Drugs Targeting Tyrosine-Protein Kinase Mer
  11. Discovering potential ERK1 inhibitors from natural products for therapeutic targeting of Alzheimer's disease
  12. Phytochemicals Neogitogenin and Samogenin Hold Potentials for Hepatocyte Growth Factor Receptor-Targeted Cancer Treatment
  13. Identification of high-affinity pyridoxal kinase inhibitors targeting cancer therapy: an integrated docking and molecular dynamics simulation approach
  14. Identification of novel c -Kit inhibitors from natural sources using virtual screening and molecular dynamics simulations
  15. Structure-based identification of potential inhibitors of ribosomal protein S6 kinase 1, targeting cancer therapy: a combined docking and molecular dynamics simulations approach
  16. Identification of natural product-based effective inhibitors of spleen tyrosine kinase (SYK) through virtual screening and molecular dynamics simulation approaches
  17. Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development
  18. Iron response elements (IREs)-mRNA of Alzheimer's amyloid precursor protein binding to iron regulatory protein (IRP1): a combined molecular docking and spectroscopic approach
  19. A virtual screening investigation to identify bioactive natural compounds as potential inhibitors of cyclin-dependent kinase 9
  20. Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy
  21. Unravelling hub genes as potential therapeutic targets in lung cancer using integrated transcriptomic meta-analysis and in silico approach
  22. Desmodin and isopongachromene as potential inhibitors of cyclin-dependent kinase 5: phytoconstituents targeting anticancer and neurological therapy
  23. Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach
  24. A multi-spectroscopic and computational simulations study to delineate the interaction between antimalarial drug hydroxychloroquine and human serum albumin
  25. Searching for Novel Anaplastic Lymphoma Kinase Inhibitors: Structure-Guided Screening of Natural Compounds for a Tyrosine Kinase Therapeutic Target in Cancers
  26. Fructosylation of human insulin causes AGEs formation, structural perturbations and morphological changes: an in silico and multispectroscopic study
  27. Death-Associated Protein Kinase 3 Inhibitors Identified by Virtual Screening for Drug Discovery in Cancer and Hypertension
  28. Discovering Tuberosin and Villosol as Potent and Selective Inhibitors of AKT1 for Therapeutic Targeting of Oral Squamous Cell Carcinoma
  29. Therapeutic targeting of TANK-binding kinase signaling towards anticancer drug development: Challenges and opportunities
  30. Biomedical features and therapeutic potential of rosmarinic acid
  31. Identification of intrinsically disorder regions in non-structural proteins of SARS-CoV-2: New insights into drug and vaccine resistance
  32. Differential gene expression and network analysis in head and neck squamous cell carcinoma
  33. FNDC5/Irisin: Physiology and Pathophysiology
  34. Impact of Single Amino Acid Substitutions in Parkinsonism-Associated Deglycase-PARK7 and Their Association with Parkinson’s Disease
  35. Bioactive phytoconstituents as potent inhibitors of casein kinase-2: dual implications in cancer and COVID-19 therapeutics
  36. Identification of Phytoconstituents as Potent Inhibitors of Casein Kinase-1 Alpha Using Virtual Screening and Molecular Dynamics Simulations
  37. β2-spectrin (SPTBN1) as a therapeutic target for diet-induced liver disease and preventing cancer development
  38. Mechanistic insights into the role of serum-glucocorticoid kinase 1 in diabetic nephropathy: A systematic review
  39. Impact of Deleterious Mutations on Structure, Function and Stability of Serum/Glucocorticoid Regulated Kinase 1: A Gene to Diseases Correlation
  40. Investigating single amino acid substitutions in PIM1 kinase: A structural genomics approach
  41. Genomic Variations in the Structural Proteins of SARS-CoV-2 and Their Deleterious Impact on Pathogenesis: A Comparative Genomics Approach
  42. Thymoquinone and quercetin induce enhanced apoptosis in non‐small cell lung cancer in combination through the Bax/Bcl2 cascade
  43. B Cell Lymphoma 2: A Potential Therapeutic Target for Cancer Therapy
  44. Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase
  45. Discovery of Natural Compounds as Potential Inhibitors of Human Carbonic Anhydrase II: An Integrated Virtual Screening, Docking, and Molecular Dynamics Simulation Study
  46. Vitamin D and lumisterol novel metabolites can inhibit SARS-CoV-2 replication machinery enzymes
  47. Targeting pyruvate dehydrogenase kinase signaling in the development of effective cancer therapy
  48. Impact of single amino acid substitution on the structure and function of TANK‐binding kinase‐1
  49. Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies
  50. Aurora B kinase: a potential drug target for cancer therapy
  51. Impact of non-synonymous mutations on the structure and function of telomeric repeat binding factor 1
  52. Structural genomics approach to investigate deleterious impact of nsSNPs in conserved telomere maintenance component 1
  53. Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations
  54. Potential drug targets of SARS-CoV-2: From genomics to therapeutics
  55. A computational study on active constituents ofHabb-ul-aasandTabasheeras inhibitors of SARS-CoV-2 main protease
  56. Multispectroscopic and Molecular Docking Insight into Elucidating the Interaction of Irisin with Rivastigmine Tartrate: A Combinational Therapy Approach to Fight Alzheimer’s Disease
  57. Insight into the binding of PEG-400 with eye protein alpha-crystallin: Multi spectroscopic and computational approach: possible therapeutics targeting eye diseases
  58. Impact of amino acid substitution in the kinase domain of Bruton tyrosine kinase and its association with X-linked agammaglobulinemia
  59. Evaluation of Binding of Rosmarinic Acid with Human Transferrin and Its Impact on the Protein Structure: Targeting Polyphenolic Acid-Induced Protection of Neurodegenerative Disorders
  60. InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening
  61. Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy
  62. Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach
  63. Identification and structure–activity relationship (SAR) studies of carvacrol derivatives as potential anti-malarial against Plasmodium falciparum falcipain-2 protease
  64. Discovery of Harmaline as a Potent Inhibitor of Sphingosine Kinase-1: A Chemopreventive Role in Lung Cancer
  65. Biophysical Insights into Implications of PEG-400 on the α-Crystallin Structure: Multispectroscopic and Microscopic Approach
  66. Design and Development of Novel Urea, Sulfonyltriurea, and Sulfonamide Derivatives as Potential Inhibitors of Sphingosine Kinase 1
  67. Insights into the Conserved Regulatory Mechanisms of Human and Yeast Aging
  68. Identification of Sphingosine Kinase-1 Inhibitors from Bioactive Natural Products Targeting Cancer Therapy
  69. Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy
  70. MARK4 Inhibited by AChE Inhibitors, Donepezil and Rivastigmine Tartrate: Insights into Alzheimer’s Disease Therapy
  71. Discovery of Hordenine as a Potential Inhibitor of Pyruvate Dehydrogenase Kinase 3: Implication in Lung Cancer Therapy
  72. Structure, function and therapeutic implications of OB-fold proteins: A lesson from past to present
  73. Probing the interaction of Rivastigmine Tartrate, an important Alzheimer's drug, with serum albumin: Attempting treatment of Alzheimer's disease
  74. Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies
  75. Identification of high-affinity inhibitors of pyruvate dehydrogenase kinase-3: towards therapeutic management of cancer
  76. Targeting metacaspase-3 from Plasmodium falciparum towards antimalarial therapy: A combined approach of in-silico and in-vitro investigation
  77. Mutated CEACAMs Disrupt Transforming Growth Factor Beta Signaling and Alter the Intestinal Microbiome to Promote Colorectal Carcinogenesis
  78. Investigation of conformational dynamics of Tyr89Cys mutation in protection of telomeres 1 gene associated with familial melanoma
  79. Identification of High-Affinity Inhibitors of Cyclin-Dependent Kinase 2 Towards Anticancer Therapy
  80. Evaluation of binding and inhibition mechanism of dietary phytochemicals with sphingosine kinase 1: Towards targeted anticancer therapy
  81. Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1)
  82. Evaluation of ellagic acid as an inhibitor of sphingosine kinase 1: A targeted approach towards anticancer therapy
  83. Identification and evaluation of glutathione conjugate gamma-l-glutamyl-l-cysteine for improved drug delivery to the brain
  84. Unraveling Binding Mechanism of Alzheimer’s Drug Rivastigmine Tartrate with Human Transferrin: Molecular Docking and Multi-Spectroscopic Approach towards Neurodegenerative Diseases
  85. Investigation of inhibitory potential of quercetin to the pyruvate dehydrogenase kinase 3: Towards implications in anticancer therapy
  86. Identification of α-Mangostin as a Potential Inhibitor of Microtubule Affinity Regulating Kinase 4
  87. Structural Analysis and Conformational Dynamics of STN1 Gene Mutations Involved in Coat Plus Syndrome
  88. Investigating the structural features of chromodomain proteins in the human genome and predictive impacts of their mutations in cancers
  89. Structural and functional impact of non-synonymous SNPs in the CST complex subunit TEN1: structural genomics approach
  90. Impact of Gln94Glu mutation on the structure and function of protection of telomere 1, a cause of cutaneous familial melanoma
  91. Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies
  92. Molecular interaction studies on ellagic acid for its anticancer potential targeting pyruvate dehydrogenase kinase 3
  93. Docking and Molecular Dynamics Simulations in Drug Discovery Process
  94. Structural and functional impact of non- synonymous SNPs in the CST complex subunit TEN1: Structural genomics approach
  95. Investigation of deleterious effects of nsSNPs in thePOT1gene: a structural genomics‐based approach to understand the mechanism of cancer development
  96. Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)
  97. Exploring molecular insights into the interaction mechanism of cholesterol derivatives with the Mce4A: A combined spectroscopic and molecular dynamic simulation studies
  98. Investigation of molecular mechanism of recognition between citral and MARK4: A newer therapeutic approach to attenuate cancer cell progression