All Stories

  1. Pharmacophore-based Identification of Potential Mutant Isocitrate Dehydrogenases I/2 Inhibitors: An Explorative Avenue in Cancer Drug Design
  2. Structural Insights into the Role of Pseudouridimycin Binding in Disruption of Bacterial RNA Polymerase Bridge Helix Conformational Arrangement
  3. Comparative Dynamic Features of Apo and Bound MDM2 Protein Reveal the Mechanism of Inhibitor Recognition for Anti-Cancer Activity
  4. Elucidating the Dynamics and Selective Mechanistic Mode of Inhibition of a Novel Poly ADP-Ribose Polymerase-1 Inhibitor
  5. Computer-aided Structural and Molecular Insights into the Mechanisms by which Pseudouridimycin (PUM) Disrupts Cleft Extension in Bacterial RNA Polymerase to Block DNA Entry and Exit
  6. 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
  7. Leveraging on Active Site Similarities; Identification of Potential Inhibitors of Zinc-Finger and UFSP domain Protein (ZUFSP)
  8. In Silico Repurposing of J147 for Neonatal Encephalopathy Treatment: Exploring Molecular Mechanisms of Mutant Mitochondrial ATP Synthase
  9. Novel drug culprit identified in CRPC aiming at CREB-Binding Protein: in silico experiment
  10. Integrating Bioinformatics Strategies In Cancer Immunotherapy: Current And Future Perspectives
  11. Zoning in on Tankyrases: A Brief Review on the Past, Present and Prospective Studies
  12. Recruiting monomer for dimer formation: resolving the antagonistic mechanisms of novel immune check point inhibitors against Programmed Death Ligand-1 in cancer immunotherapy
  13. From a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2
  14. Exploring the Lapse in Druggability: Sequence Analysis, Structural Dynamics and Binding Site Characterization of K-RasG12C Variant, a Feasible Oncotherapeutics Target
  15. Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery
  16. An update on the discovery and development of selective heat shock protein inhibitors as anti-cancer therapy
  17. Dynamic perspectives into the mechanisms of mutation-induced p53-DNA binding loss and inactivation using active perturbation theory: Structural and molecular insights toward the design of potent reactivators in cancer therapy
  18. Computational co-administration of Rifampin and a novel MTB RNAP inhibitor
  19. Solving the riddle: Unraveling the mechanisms of blocking the binding of leukotoxin by therapeutic antagonists in periodontal diseases
  20. Covalent Inhibition in Drug Discovery: Filling the Void in Literature
  21. A panoptic uncovering of the dynamical evolution of the Zika Virus NS5 methyltransferase binding site loops-zeroing in on the molecular landscape
  22. A novel compound purified from Alstonia boonei inhibits Plasmodium falciparum Lactate dehydrogenase and Plasmepsin II
  23. Co-inhibition as a strategic therapeutic approach to overcome rifampin resistance in tuberculosis therapy: atomistic insights
  24. Reversible versus irreversible inhibition modes of ERK2: a comparative analysis for ERK2 protein kinase in cancer therapy
  25. Hybrid 2D/3D-quantitative structure–activity relationship and modeling studies perspectives of pepstatin A analogs as cathepsin D inhibitors
  26. From mutational inactivation to aberrant gain-of-function: Unraveling the structural basis of mutant p53 oncogenic transition
  27. The Identification of potential human rhinovirus inhibitors: exploring the binding landscape of HRV-3C protease through PRED pharmacophore screening
  28. Quantum mechanics implementation in drug-design workflows: does it really help? [Corrigendum]
  29. Therapeutic, Molecular and Computational Aspects of Novel Monoamine Oxidase (MAO) Inhibitors
  30. Homology Modeling in Drug Discovery-an Update on the Last Decade
  31. Quantum mechanics implementation in drug-design workflows: does it really help?
  32. Zika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery
  33. Metal complexes in cancer therapy – an update from drug design perspective
  34. Potential Ebola drug targets – filling the gap: a critical step forward towards the design and discovery of potential drugs
  35. Ebola virus: A gap in drug design and discovery - experimental and computational perspective
  36. Binding Free Energy-Based Footprint Pharmacophore Model to Enhance Virtual Screening and Drug Discovery: A Case on Glycosidases as Anti-influenza Drug Targets
  37. Cathepsin-D conformational study
  38. Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents
  39. Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses
  40. Anti-cancer Glycosidase Inhibitors from Natural Products: A Computational and Molecular Modelling Perspective
  41. Flap flexibility amongst plasmepsins I, II, III, IV, and V: Sequence, structural, and molecular dynamics analyses
  42. Understanding the cross-resistance of oseltamivir to H1N1 and H5N1 influenza A neuraminidase mutations using multidimensional computational analyses
  43. Heat-Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective
  44. In Silico Identification of Irreversible Cathepsin B Inhibitors as Anti- Cancer Agents: Virtual Screening, Covalent Docking Analysis and Molecular Dynamics Simulations
  45. G-Protein Coupled Receptors (GPCRs): A Comprehensive Computational Perspective
  46. Flap dynamics of plasmepsin proteases: insight into proposed parameters and molecular dynamics
  47. Dynamics of the thumb-finger regions in a GH11 xylanase Bacillus circulans: comparison between the Michaelis and covalent intermediate
  48. Identification of Novel GSK1070916 Analogs as Potential Aurora B Inhibitors: Insights from Molecular Dynamics and MM/GBSA Based Rescoring
  49. An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse transcriptase resistance to lamivudine
  50. QSAR Study on Diketo Acid and Carboxamide Derivatives as Potent HIV- 1 Integrase Inhibitor
  51. Mechanism of glycoside hydrolysis: A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases
  52. Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases