All Stories

  1. AutoPeptideML: Automated Machine Learning for Building Trustworthy Peptide Bioactivity Predictors
  2. Computational screening of neuropilin 1 unveils novel potential anti‐SARS‐CoV‐2 therapeutics
  3. Cell-Penetrating Milk-Derived Peptides with a Non-Inflammatory Profile
  4. Dual-Target Mycobacterium tuberculosis Inhibition: Insights into the Molecular Mechanism of Antifolate Drugs
  5. Discovery of Potential KRAS‐SOS1 Inhibitors from South African Natural Compounds: An In silico Approach
  6. Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds
  7. Structural Insights into the Role of Pseudouridimycin Binding in Disruption of Bacterial RNA Polymerase Bridge Helix Conformational Arrangement
  8. Artificial Intelligence, Machine Learning, and Big Data for Ebola Virus Drug Discovery
  9. Modelling the Transitioning of SARS-CoV-2 nsp3 and nsp4 Lumenal Regions towards a More Stable State on Complex Formation
  10. BuDb: A Curated Drug Discovery Database for Buruli Ulcer
  11. Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy
  12. Probing Alterations in MDM2 Catalytic Core Structure Effect of Garcinia Mangostana Derivatives: Insight from Molecular Dynamics Simulations
  13. Molecular Modelling and Atomistic Insights into the Binding Mechanism of MmpL3 Mtb
  14. Repurposing antiviral phytochemicals from the leaf extracts of Spondias mombin (Linn) towards the identification of potential SARSCOV-2 inhibitors
  15. Unravelling the Structural Mechanism of Action of 5-methyl-5-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione in Dual-Targeting Tankyrase 1 and 2: A Novel Avenue in Cancer Therapy
  16. Talazoparib Dual-targeting on Poly (ADP-ribose) Polymerase-1 and -16 Enzymes Offers a Promising Therapeutic Strategy in Small Cell Lung Cancer Therapy: Insight from Biophysical Computations
  17. Novel Sunifiram-carbamate hybrids as potential dual acetylcholinesterase inhibitor and NMDAR co-agonist: simulation-guided analogue design and pharmacological screening
  18. Exploring the inhibitory mechanism of resorcinylic isoxazole amine NVP-AUY922 towards the discovery of potential heat shock protein 90 (Hsp90) inhibitors
  19. Conjugated Dienones from Differently Substituted Cinnamaldehyde as Highly Potent Monoamine Oxidase-B Inhibitors: Synthesis, Biochemistry, and Computational Chemistry
  20. Extended double bond conjugation in the chalcone framework favours MAO-B inhibition: A structural perspective on molecular dynamics
  21. Mesembryanthemum tortuosum L. alkaloids modify anxiety-like behaviour in a zebrafish model
  22. Cannabigerol: a bibliometric overview and review of research on an important phytocannabinoid
  23. Prioritizing the Catalytic Gatekeepers through Pan- Inhibitory Mechanism of Entrectinib against ALK, ROS1 and TRKA Tyrosine Kinases
  24. Dual‐Inhibition of Human N ‐Myristoyltransferase Subtypes Halts Common Cold Pathogenesis: Atomistic Perspectives from the Case of IMP‐1088**
  25. Dual enzymatic inhibitory mechanism of WM382 on plasmepsin IX and X: Atomistic perspectives from dynamic analysis
  26. Highlighting the mechanistic role of Olutasidenib (FT-2102) in the selective inhibition of mutated isocitrate dehydrogenase 1 (mIDH1) in cancer therapy
  27. Disrupting the characteristic twist motion; tailored in silico approach towards the design of plasmepsin inhibitors
  28. Replacement of Chalcone-Ethers with Chalcone-Thioethers as Potent and Highly Selective Monoamine Oxidase-B Inhibitors and Their Protein-Ligand Interactions
  29. Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective
  30. Unravelling the Mechanistic Role of Quinazolinone Pharmacophore in the Inhibitory Activity of Bis-quinazolinone Derivative on Tankyrase-1 in the Treatment of Colorectal Cancer (CRC) and Non-small Cell Lung Cancer (NSCLC): A Computational Approach
  31. The Binding of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase May Pave The Way Towards the Design of Potential Drugs for COVID-19 Treatment
  32. In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2
  33. Exploiting the antiviral properties of selected phytochemicals from leaf extracts of Spondias mombin (Linn): A computational repurposing approach toward the discovery of potential SARS-CoV-2 inhibitors.
  34. Dual‐Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes Towards Glioma Therapy: Structural Mechanistic Insights on the Role of Vorasidenib
  35. Piece of the puzzle: Remdesivir disassembles the multimeric SARS-CoV-2 RNA-dependent RNA polymerase complex
  36. ‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective
  37. Influenza Viruses: Harnessing the Crucial Role of the M2 Ion-Channel and Neuraminidase toward Inhibitor Design
  38. A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase
  39. Elucidating the Disparate Inhibitory Mechanisms of Novel 1-Heteroaryl1,3-Propanediamine Derivatives and Maraviroc towards C-C Chemokine Receptor 5: Insights for Structural Modifications in HIV-1 Drug Discovery
  40. In Silico Repurposing of J147 for Neonatal Encephalopathy Treatment: Exploring Molecular Mechanisms of Mutant Mitochondrial ATP Synthase
  41. Therapeutic Path to Double Knockout: Investigating the Selective Dual-Inhibitory Mechanisms of Adenosine Receptors A1 and A2 by a Novel Methoxy-Substituted Benzofuran Derivative in the Treatment of Parkinson’s Disease
  42. Molecular Basis of P131 Cryptosporidial-IMPDH Selectivity—A Structural, Dynamical and Mechanistic Stance
  43. Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches
  44. In vitro, in silico studies of newly isolated tetrahydro-4-(7-hydroxy-10-methoxy-6, 14-dimethyl-15-m-tolylpentadec-13-enyl) pyran-2-one and isobutyryl acetate compounds from Alstonia boonei stem bark
  45. The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery
  46. ‘Polymorphism-aided’ Selective Targeting and Inhibition of Caspase-6 by a Novel Allosteric Inhibitor Towards Efficient Alzheimer’s Disease Treatment
  47. An Update on the Pharmacological Usage of Curcumin: Has it Failed in the Drug Discovery Pipeline?
  48. Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
  49. Triple Mycobacterial ATP-synthase mutations impedes Bedaquiline binding: Atomistic and structural perspectives
  50. Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer’s disease therapy
  51. Lipid‐Embedded Molecular Dynamics Simulation Model for Exploring the Reverse Prostaglandin D2 Agonism of CT‐133 towards CRTH2 in the Treatment of Type‐2 Inflammation Dependent Diseases
  52. The Dual-Targeting Activity of the Metabolite Substrate of Para-amino Salicyclic Acid in the Mycobacterial Folate Pathway: Atomistic and Structural Perspectives
  53. Zoning in on Tankyrases: A Brief Review on the Past, Present and Prospective Studies
  54. Same Target, Different Therapeutic Outcomes: The Case of CAY10471 and Fevipiprant on CRTh2 Receptor in Treatment of Allergic Rhinitis and Asthma
  55. Human Rhinovirus Inhibition Through Capsid “Canyon” Perturbation: Structural Insights into The Role of a Novel Benzothiophene Derivative
  56. From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspase Inhibitors
  57. Tweaking α-galactoceramides: Probing the dynamical mechanisms of improved recognition for invariant natural killer T-cell receptor in cancer immunotherapeutics
  58. CF 3 ‐Pyridinyl Substitution on Antimalarial Therapeutics: Probing Differential Ligand Binding and Dynamical Inhibitory Effects of a Novel Triazolopyrimidine‐Based Inhibitor on Plasmodium falciparum Dihyd...
  59. Turning to Computer-aided Drug Design in the Treatment of Diffuse Large B-cell Lymphoma: Has it been Helpful?
  60. ‘Piperazining’ the catalytic gatekeepers: unraveling the pan-inhibition of SRC kinases; LYN, FYN and BLK by masitinib
  61. Broadening the horizon: Integrative pharmacophore-based and cheminformatics screening of novel chemical modulators of mitochondria ATP synthase towards interventive Alzheimer’s disease therapy
  62. Deciphering the canonical blockade of activated Hageman factor (FXIIa) by benzamidine in the coagulation cascade: A thorough dynamical perspective
  63. Drug promiscuity: Exploring the polypharmacology potential of 1, 3, 6-trisubstituted 1, 4-diazepane-7-ones as an inhibitor of the ‘god father’ of immune checkpoint
  64. Deciphering the ‘Elixir of Life’: Dynamic Perspectives into the Allosteric Modulation of Mitochondrial ATP Synthase by J147, a Novel Drug in the Treatment of Alzheimer's Disease
  65. Halting ionic shuttle to disrupt the synthetic machinery—Structural and molecular insights into the inhibitory roles of Bedaquiline towards Mycobacterium tuberculosis ATP synthase in the treatment of tuberculosis
  66. Recruiting monomer for dimer formation: resolving the antagonistic mechanisms of novel immune check point inhibitors against Programmed Death Ligand-1 in cancer immunotherapy
  67. The irony of chirality – unveiling the distinct mechanistic binding and activities of 1-(3-(4-amino-5-(7-methoxy-5-methylbenzo[b]thiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl)prop-2-en-1-one enantiomers as irrevers...
  68. A dual target of Plasmepsin IX and X: Unveiling the atomistic superiority of a core chemical scaffold in malaria therapy
  69. Microbes, not humans: exploring the molecular basis of Pseudouridimycin selectivity towards bacterial and not human RNA polymerase
  70. Exploring the C-terminal tail dynamics: therapeutic activities of novel CRMP-2 inhibitors
  71. Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery
  72. An update on the discovery and development of selective heat shock protein inhibitors as anti-cancer therapy
  73. Probing Gallate-Mediated Selectivity and High-Affinity Binding of Epigallocatechin Gallate: a Way-Forward in the Design of Selective Inhibitors for Anti-apoptotic Bcl-2 Proteins
  74. Computational co-administration of Rifampin and a novel MTB RNAP inhibitor
  75. Covalent Inhibition in Drug Discovery: Filling the Void in Literature
  76. Co-inhibition as a strategic therapeutic approach to overcome rifampin resistance in tuberculosis therapy: atomistic insights
  77. Allosteric inhibition induces an open WPD-loop: a new avenue towards glioblastoma therapy
  78. Normal Non-HDL Cholesterol, Low Total Cholesterol, and HDL Cholesterol Levels in Sickle Cell Disease Patients in the Steady State: A Case-Control Study of Tema Metropolis