All Stories

  1. Structural elucidation of four fungal hydrophobins belonging to classes I and II: Results from Alphafold and accelerated molecular dynamics simulations

    Article • Computational and Structural Biotechnology Journal, January 2025, Elsevier

    Chetna Tyagi

  2. Modeling the Effect on a Novel Fungal Peptaibol Placed in an All-Atom Bacterial Membrane Mimicking System via Accelerated Molecular Dynamics Simulations

    Article • Life, November 2023, MDPI AG

    Chetna Tyagi

  3. Unraveling the Mechanism of Action of Myricetin in the Inhibition of hUba1∼Ubiquitin Thioester Bond Formation via In Silico Molecular Modeling Techniques

    Article • ACS Omega, August 2023, American Chemical Society (ACS)

    Chetna Tyagi

  4. Structure-activity correlations for peptaibols obtained from clade Longibrachiatum of Trichoderma: A combined experimental and computational approach

    Article • Computational and Structural Biotechnology Journal, January 2023, Elsevier

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  5. Correction: Tyagi, C., et al. Accelerated Molecular Dynamics Applied to the Peptaibol Folding Problem. International Journal of Molecular Sciences, 2019, 20, 4268

    Article • International Journal of Molecular Sciences, April 2021, MDPI AG

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  6. Mode of inhibitory binding of epigallocatechin gallate to the ubiquitin-activating enzyme Uba1 via accelerated molecular dynamics

    Article • RSC Advances, January 2021, Royal Society of Chemistry

    Chetna Tyagi

  7. Analysis of mutations of defensin protein using accelerated molecular dynamics simulations

    Article • PLOS One, November 2020, PLOS

    Tapan Mohanta, Chetna Tyagi

  8. Corrigendum: Structural Diversity and Bioactivities of Peptaibol Compounds From the Longibrachiatum Clade of the Filamentous Fungal Genus Trichoderma

    Article • Frontiers in Microbiology, October 2020, Frontiers

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  9. Molecular Modeling of Chemosensory Protein 3 from Spodoptera litura and Its Binding Property with Plant Defensive Metabolites

    Article • International Journal of Molecular Sciences, June 2020, MDPI AG

    Chetna Tyagi

  10. Accelerated Molecular Dynamics Applied to the Peptaibol Folding Problem

    Article • International Journal of Molecular Sciences, August 2019, MDPI AG

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  11. Structural Diversity and Bioactivities of Peptaibol Compounds From the Longibrachiatum Clade of the Filamentous Fungal Genus Trichoderma

    Article • Frontiers in Microbiology, June 2019, Frontiers

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  12. Tripleurin XIIc: Peptide Folding Dynamics in Aqueous and Hydrophobic Environment Mimic Using Accelerated Molecular Dynamics

    Article • Molecules, January 2019, MDPI AG

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  13. New 19-Residue Peptaibols from Trichoderma Clade Viride

    Article • Microorganisms, August 2018, MDPI AG

    Prof. Csaba Vágvölgyi, Chetna Tyagi

  14. In silico prediction of active site and in vitro DNase and RNase activities of Helicoverpa-inducible pathogenesis related-4 protein from Cicer arietinum

    Article • International Journal of Biological Macromolecules, July 2018, Elsevier

    Chetna Tyagi

  15. Helicoverpa-inducible Thioredoxin h from Cicer arietinum: structural modeling and potential targets

    Article • International Journal of Biological Macromolecules, April 2018, Elsevier

    Chetna Tyagi

  16. Diversity Profile and Dynamics of Peptaibols Produced by Green Mould Trichoderma Species in Interactions with Their Hosts Agaricus bisporus and Pleurotus ostreatus

    Article • Chemistry & Biodiversity, May 2017, Wiley

    Chetna Tyagi, Prof. Csaba Vágvölgyi

  17. Double Mutants in DNA Gyrase Lead to Ofloxacin Resistance in Mycobacterium tuberculosis

    Article • Journal of Cellular Biochemistry, May 2017, Wiley

    Dr Jagdeep Kaur, Chetna Tyagi

  18. Natural polyphenolic inhibitors against the antiapoptotic BCL-2

    Article • Journal of Receptors and Signal Transduction, March 2017, Taylor & Francis

    Chetna Tyagi

  19. Dynamics of fluoroquinolones induced resistance in DNA gyrase of Mycobacterium tuberculosis

    Article • Journal of Biomolecular Structure and Dynamics, January 2017, Taylor & Francis

    Chetna Tyagi

  20. Bioactive Peptaibols of Forest-Derived Trichoderma Isolates from Section Longibrachiatum

    Article • January 2017, Springer Science + Business Media

    Chetna Tyagi

  21. Mechanistic insights into mode of action of rice allene oxide synthase on hydroxyperoxides: An intermediate step in herbivory-induced jasmonate pathway

    Article • Computational Biology and Chemistry, October 2016, Elsevier

    Chetna Tyagi

  22. Mutations induce conformational changes in folliculin C-terminal domain: possible cause of loss of guanine exchange factor activity and Birt-Hogg-Dubé syndrome

    Article • Journal of Biomolecular Structure and Dynamics, August 2016, Taylor & Francis

    Chetna Tyagi

  23. BIM (BCL-2 interacting mediator of cell death) SAHB (stabilized α helix of BCL2) not always convinces BAX (BCL-2-associated X protein) for apoptosis

    Article • Journal of Molecular Graphics and Modelling, June 2016, Elsevier

    Chetna Tyagi

  24. Molecular principles behind pyrazinamide resistance due to mutations in panD gene in Mycobacterium tuberculosis

    Article • Gene, April 2016, Elsevier

    Chetna Tyagi

  25. Fragment based G-QSAR and molecular dynamics based mechanistic simulations into hydroxamic-based HDAC inhibitors against spinocerebellar ataxia

    Article • Journal of Biomolecular Structure and Dynamics, March 2016, Taylor & Francis

    SIDDHARTH SINHA, Chetna Tyagi

  26. Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

    Article • PLOS One, February 2016, PLOS

    Chetna Tyagi

  27. Identification of chebulinic acid as potent natural inhibitor of M. tuberculosis DNA gyrase and molecular insights into its binding mode of action

    Article • Computational Biology and Chemistry, December 2015, Elsevier

    Chetna Tyagi

  28. Structural modeling and molecular simulation analysis of HvAP2/EREBP from barley

    Article • Journal of Biomolecular Structure and Dynamics, October 2015, Taylor & Francis

    Chetna Tyagi

  29. Structural Insights into the Mode of Action of Plant Flavonoids as Anti-oxidants Using Regression Analysis

    Article • Proceedings of the National Academy of Sciences India Section B Biological Sciences, June 2015, Springer Science + Business Media

    Chetna Tyagi

  30. Targeting the intersubunit cavity of Plasmodium falciparum glutathione reductase by a novel natural inhibitor: Computational and experimental evidence

    Article • The International Journal of Biochemistry & Cell Biology, April 2015, Elsevier

    Chetna Tyagi

  31. In-silicoPrediction ofCis-regulatory Elements and Functional Domains of Salt-stress ESTs inGlycine max

    Article • Indian Journal of Agricultural Biochemistry, January 2015, Diva Enterprises Private Limited

    Chetna Tyagi

  32. Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the α-β interfacial site of human tubulin

    Article • BMC Genomics, December 2014, Springer Science + Business Media

    Chetna Tyagi

  33. Curcumin-based IKKβ inhibiting anticancer lead design using novel fragment-based group QSAR modelling

    Article • Medicinal Chemistry Research, October 2014, Springer Science + Business Media

    Chetna Tyagi

  34. Molecular modeling and molecular dynamics simulations based structural analysis of the SG2NA protein variants

    Article • BMC Research Notes, July 2014, Springer Science + Business Media

    Chetna Tyagi

  35. Group-based QSAR and molecular dynamics mechanistic analysis revealing the mode of action of novel piperidinone derived protein–protein inhibitors of p53-MDM2

    Article • Journal of Molecular Graphics and Modelling, June 2014, Elsevier

    Chetna Tyagi

  36. Novel Fragment-Based QSAR Modeling and Combinatorial Design of Pyrazole-Derived CRK3 Inhibitors as Potent Antileishmanials

    Article • Chemical Biology & Drug Design, May 2014, Wiley

    Chetna Tyagi

  37. Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis

    Article • Journal of Molecular Modeling, February 2014, Springer Science + Business Media

    Chetna Tyagi

  38. QSAR and Molecular docking studies on inhibitors of Alzheimer’s

    Article • BioMed Research International, January 2014, Hindawi Publishing Corporation

    Rabia Hamid, Chetna Tyagi

  39. Mechanistic insights into mode of action of novel natural cathepsin L inhibitors

    Article • BMC Genomics, December 2013, Springer Science + Business Media

    Chetna Tyagi

  40. Molecular modelling studies on flavonoid derivatives as dual site inhibitors of human acetyl cholinesterase using 3D-QSAR, pharmacophore and high throughput screening approaches

    Article • Medicinal Chemistry Research, October 2013, Springer Science + Business Media

    Chetna Tyagi

  41. Novel Natural Structure Corrector of ApoE4 for Checking Alzheimer’s Disease: Benefits from High Throughput Screening and Molecular Dynamics Simulations

    Article • BioMed Research International, January 2013, Hindawi Publishing Corporation

    Chetna Tyagi

  42. Structural investigation of peptaibols using accelerated molecular dynamics simulations

    Article • University of Szeged

    Chetna Tyagi