All Stories

  1. Unraveling the Molecular Inhibition and Conformational Changes of Hsp70 and Hsc70 Induced by VER-155008, a Competitive ATPase Inhibitor through Molecular Dynamics Simulations and Principal Component Analysis

    Article • ACS Omega, December 2025, American Chemical Society (ACS)

    Dr. Kauê Santana

  2. Beyond Molecular Weight: Peptide Characteristics Influencing the Sensitivity of Retention to Changes in Organic Solvent in Reversed-Phase Chromatography

    Article • ACS Omega, June 2025, American Chemical Society (ACS)

    Dr. Kauê Santana

  3. Rational Approach to New Chemical Entities with Antiproliferative Activity on Ab1 Tyrosine Kinase Encoded by the BCR-ABL Gene: An Hierarchical Biochemoinformatics Analysis

    Article • Pharmaceuticals, November 2024, MDPI AG

    Professor Joaquin M Campos, Dr. Kauê Santana

  4. Investigating molecular descriptors in cell-penetrating peptides prediction with deep learning: Employing N, O, and hydrophobicity according to the Eisenberg scale

    Article • PLOS One, June 2024, PLOS

    Dr. Kauê Santana

  5. BrainPepPass: A Framework Based on Supervised Dimensionality Reduction for Predicting Blood-Brain Barrier-Penetrating Peptides

    Article • Journal of Chemical Information and Modeling, December 2023, American Chemical Society (ACS)

    Dr. Kauê Santana

  6. Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach

    Article • Journal of Molecular Modeling, March 2023, Springer Science + Business Media

    Dr. Kauê Santana

  7. In Vitro Antibacterial Activity and in Silico Analysis of the Bioactivity of Major Compounds Obtained from the Essential Oil of Virola surinamensis Warb (Myristicaceae)

    Article • Journal of Food Quality, October 2022, Wiley

    Dr. Kauê Santana

  8. Structural changes and adaptative evolutionary constraints in FLOWERING LOCUS T and TERMINAL FLOWER1-like genes of flowering plants

    Article • Frontiers in Genetics, September 2022, Frontiers

    Dr. Kauê Santana

  9. Advances in UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Covalent Inhibition

    Article • Frontiers in Molecular Biosciences, July 2022, Frontiers

    Dr. Kauê Santana

  10. Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents

    Article • Molecules, April 2022, MDPI AG

    Dr. Kauê Santana

  11. Biological Membrane-Penetrating Peptides: Computational Prediction and Applications

    Article • Frontiers in Cellular and Infection Microbiology, March 2022, Frontiers

    Dr. Kauê Santana

  12. Synthesis, Characterization, Applications, and Toxicity of Green Synthesized Nanoparticles

    Article • Current Pharmaceutical Biotechnology, March 2022, Bentham Science Publishers

    Dr. Kauê Santana

  13. Physicochemical characterization and antioxidant activity of honey samples of Apis mellifera and different species of Meliponinae subfamily from the Brazilian eastern Amazon region

    Article • Food Science and Technology, January 2022, FapUNIFESP (SciELO)

    Dr. Kauê Santana

  14. Virtual screening of natural products against 5-enolpyruvylshikimate-3-phosphate synthase using the Anagreen herbicide-like natural compound library

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Kauê Santana

  15. Assessment of thePETaseconformational changes induced by poly(ethylene terephthalate) binding

    Article • Proteins Structure Function and Bioinformatics, June 2021, Wiley

    Dr. Kauê Santana

  16. Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach

    Article • Molecules, May 2021, MDPI AG

    Dr. Kauê Santana

  17. In silico analyses of toxicity of the major constituents of essential oils from two Ipomoea L. species

    Article • Toxicon, May 2021, Elsevier

    Dr. Kauê Santana

  18. Drying Effects on Chemical Composition and Antioxidant Activity of Lippia thymoides Essential Oil, a Natural Source of Thymol

    Article • Molecules, April 2021, MDPI AG

    Dr. Kauê Santana

  19. Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products

    Article • Frontiers in Chemistry, April 2021, Frontiers

    Dr. Kauê Santana

  20. Predicting cell-penetrating peptides using machine learning algorithms and navigating in their chemical space

    Article • Scientific Reports, April 2021, Springer Science + Business Media

    Dr. Kauê Santana

  21. Analysis of Conformational, Structural, Magnetic, and Electronic Properties Related to Antioxidant Activity: Revisiting Flavan, Anthocyanidin, Flavanone, Flavonol, Isoflavone, Flavone, and Flavan-3-ol

    Article • ACS Omega, March 2021, American Chemical Society (ACS)

    Dr. Kauê Santana

  22. Structural Changes and Adaptative Evolutionary Constraints In FLOWERING LOCUS T and TERMINAL FLOWER1-Like Genes of Flowering Plants

    Article • March 2021, Springer Science + Business Media

    Dr. Kauê Santana

  23. Assessment of the PETase Conformational Changes Induced by Poly(ethylene terephthalate) Binding

    Article • March 2021, Wiley

    Dr. Kauê Santana

  24. First report on the Annona exsucca DC. Essential oil and in silico identification of potential biological targets of its major compounds

    Article • Natural Product Research, March 2021, Taylor & Francis

    Dr. Kauê Santana

  25. Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase

    Article • Journal of Molecular Graphics and Modelling, December 2020, Elsevier

    Dr. Kauê Santana

  26. Bioactive Natural Compounds and Antioxidant Activity of Essential Oils from Spice Plants: New Findings and Potential Applications

    Article • Biomolecules, July 2020, MDPI AG

    Dr. Kauê Santana

  27. Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana

    Article • Journal of Biomolecular Structure and Dynamics, March 2020, Taylor & Francis

    Dr. Kauê Santana

  28. Investigation of the target-site resistance of EPSP synthase mutants P106T and T102I/P106S against glyphosate

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Kauê Santana

  29. Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

    Article • ACS Omega, December 2019, American Chemical Society (ACS)

    Dr. Kauê Santana

  30. In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity

    Article • Computational Biology and Chemistry, December 2019, Elsevier

    Dr. Kauê Santana

  31. Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors

    Article • Current Computer - Aided Drug Design, October 2019, Bentham Science Publishers

    Dr. Kauê Santana

  32. Measuring the structural impact of mutations on cytochrome P450 21A2, the major steroid 21-hydroxylase related to congenital adrenal hyperplasia

    Article • Journal of Biomolecular Structure and Dynamics, April 2019, Taylor & Francis

    Dr. Kauê Santana, Jorddy Neves Cruz

  33. Determination of Macro and Trace Element Levels in Honey from the Lower Amazonian Region, Brazil

    Article • Brazilian Journal of Analytical Chemistry, January 2019, Brazilian Journal of Analytical Chemistry

    Dr. Kauê Santana

  34. Computational Study of Conformational Changes in Human 3-hydroxy-3-methylglutaryl Coenzyme Reductase Induced by Substrate Binding

    Article • Journal of Biomolecular Structure and Dynamics, November 2018, Taylor & Francis

    Dr. Kauê Santana

  35. Structural and evolutionary analysis of Leishmania Alba proteins

    Article • Molecular and Biochemical Parasitology, October 2017, Elsevier

    Dr. Kauê Santana

  36. Correction: Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

    Article • PLOS One, June 2014, PLOS

    Dr. Kauê Santana

  37. Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

    Article • PLOS One, February 2014, PLOS

    Dr. Kauê Santana