Listado de Publicaciones Cient ́ıficas Usando la Metodología KID

Listado de Publicaciones Cient´ıficas Usando la Metodolog´ıa KID Art´ıculos en Revistas Cient´ıficas 82. Norma Flores-Holgu´ın, Juan Frau, and Daniel Glossman-Mitnik , “Exploring the Reactivity Landscape of Bioactive Peptides Using Conceptual DFT and Molecular Modelling Tools”, Computational Biology and Chemistry 119, 108571 (2025). 81. Norma Flores-Holgu´ın, Juan Frau, and Daniel Glossman-Mitnik , “Unveiling Pipestelides A-C: Conceptual Density Functional Theory-based Computational Peptidology Approach to Their Chemical and Pharmacological Potential”, Theoretical Chemistry Accounts 144, 63 (2025). 80. Norma Flores-Holgu´ın, Juan Frau, and Daniel Glossman-Mitnik , “Exploring the Chemical and Pharmaceutical Potential of Kapakahines A-G Using Conceptual Density Functional Theory-Based Computational Peptidology”, Computation 13 (5), 111 (2025). 79. Norma Flores-Holgu´ın, Joan S. Salas-Leiva, Erick J. N´u˜nez-V´azquez, Dariel Tovar-Ram´ırez, and Daniel Glossman-Mitnik , “Marine Toxins as Pharmaceutical Treasure Troves: A Focus on Saxitoxin Derivatives from a Computational Point of View”, Molecules 29, 275 (2024). 78. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Investigating the Chemical Reactivity of Kahalalides: A Promising Source of Therapeutic Peptides from Marine Natural Products Using Conceptual Density Functional Theory”, ChemistrySelect 8 (42), e202303207 (2023). 77. Norma Flores-Holgu´ın, Joan Sebastian Salas-Leiva, Erick J. N´u˜nez-V´azquez, Dariel Tovar-Ram´ırez, and Daniel Glossman-Mitnik , “Exploring Marine Toxins: Comparative Analysis of Chemical Reactivity Properties and Potential for Drug Discovery”, Frontiers in Chemistry 11, 1286804 (2023). 76. Norma Flores-Holgu´ın, Joan S. Salas-Leiva, and Daniel Glossman-Mitnik , “Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential”, Pharmaceuticals 16, 1377 (2023). 75. Norma Flores-Holgu´ın, Joan S. Salas-Leiva, and Daniel Glossman-Mitnik , “Talarolide A and Talaropeptides A-D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT”, Molecules 28, 6708 (2023). 74. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into its Chemical Reactivity and Potential Pharmaceutical Properties”, Computational Molecular Bioscience 13, 35-47 (2023). 73. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Understanding the Chemical Reactivity and Biological Properties of Patellamides using Theoretical and Computational Methods”, Computational and Theoretical Chemistry 1229, 114329 (2023). 72. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Exploring the Potential and Limitations of Cyclopeptides as Pharmaceutical Drugs: A Computational Peptidology Approach to the Study of Grassypeptolides A-G”, Theoretical Chemistry Accounts 142, 88 (2023). 71. Smitha S Bhat, Sushma Pradeep, Sharanagouda S Patil, Norma Flores-Holgu´ın, Daniel Glossman-Mitnik , Juan Frau, Sarana Rose Sommano, Nemat Ali, Mohamed Mohany, Chandan Shivamallu, Shashanka K Prasad, Shiva Prasad Kollur, “Preliminary Evaluation of Lablab purpureus Phytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches”, ACS Omega 8, 22684-22697 (2023). 70. Satish Anandan, Hittanahallikoppal Gajendramurthy Gowtham, C. S. Shivakumara, Anjana Thampy, Sudarshana Brijesh Singh, Mahadevamurthy Murali, Chandan Shivamallu, Sushma Pradeep, Natarajamurthy Shilpa, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Shiva Prasad Kollur and Daniel Glossman-Mitnik , “Author Correction: Integrated Approaches of Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory (DFT) Studies of Bioactive Compounds from Cladosporium spp. against Estrogen Receptor alpha as a Promising Breast Cancer Drug Target”, Scientific Reports 13, 2328 (2023). 69. Satish Anandan, Hittanahallikoppal Gajendramurthy Gowtham, C.S. Shivakumar, Anjana Thampy, Sudarshana Brijesh Singh, Mahadevamurthy Murali, Chandan Shivamallu, Sushma Pradeep, Natrajamurthy Shilpa, Ali. A Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Shiva Prasad Kollur and Daniel Glossman-Mitnik , “Integrated Approach of Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory (DFT) Studies of Bioactive Compounds from Cladosporium spp. against Estrogen Receptor alpha as a Promising Breast Cancer Drug Target”, Scientific Reports 12, 22446 (2022). 68. Mahadevamurthy Murali, Hittanahallikoppal Gajendramurthy Gowtham, Natarajamurthy Shilpa, Hemanth Kumar Naguvanahalli Krishnappa, Ana E. Ledesma, Anisha S. Jain, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Kestur Nagaraj Amruthesh, Chandan Shivamallu, Shiva Prasad Kollur, and Daniel Glossman-Mitnik , “Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies”, Molecules 27, 8288 (2022). 67. Sushma Pradeep, Samudyata C. Prabhuswaminath, Pruthvish Reddy, Sudhanva M. Srinivasa, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Daniel Glossman-Mitnik , Chandan Shivamallu and Shiva Prasad Kollur, “Anticholinesterase Activity of Areca Catechu: In Vitro and In Silico Green Synthesis Approach in Search for Therapeutic Agents Against Alzheimer’s Disease”, Frontiers in Pharmacology 13, 1044248 (2022). 66. Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudharshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Kestur Nagaraj Amrutesh, Shiva Prasad Kollur and Daniel Glossman-Mitnik , “Phytoconstituents of Withania somnifera Unveiled Ashwagandhanolide as a Potential Drug Targeting Breast Cancer: Investigations Through Computational, Molecular Docking and Conceptual DFT Studies”, PLOS ONE 17 (10), e0275432 (2022). 65. Sachin A. Deodware, Umesh B. Barache, Prathiba Dhale, Kesha Gaikwad, Chandan Shivamallu, Mohammad Azam Ansari, Banan Atwah, Afnan Shakoori, Mohammad N. Alomary, Ubale Panchsheela Ashok, S. H. Gaikwad, Juan Frau, Norma Flores-Holgu´ın, Daniel Glossman-Mitnik and Shiva Prasad Kollur, “In vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-based Nickel(II) Metal Complexes”, Molecules 27, 6548 (2022). 64. Bhargav Shreevatsa, Chandan Dharmashekara, Anisha S. Jain, Raghavendra Amachawadi, Raghu Ram Achar, Asad Syed, Chandan Shivamallu, Shiva Prasad Kollur, Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “An Insight into Reactivity and Bioactivity Properties of Quorum Sensing Peptides against PDE10A: A Computational Peptidology Approach”, Journal of Molecular Modeling 28, 209 (2022). 63. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Nanochemistry Study of the Alisporivir and Cyclosporin A Antimicrobial Peptides through Conceptual DFT-based Computational Peptidology and Pharmacokinetics”, Mundo Nano 15, 29, 1e-17e (2022). 62. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET”, Pharmaceuticals 15, 509 (2022). 61. Vinusha H Mariwany, Shiva Prasad Kollur, Bindya Shivananda, Muneera Begum, Chandan Shivamallu, Chandan Dharmashekar, Sushma Pradeep, Anisha S Jain, Shashanka K Prasad, Asad Syed, Abdallah M Elgorban, Salim Al-Rejaie, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “N-((1H-pyrrol-2-yl)methylene)-6-methoxy pyridin-3-amine and its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, in vitro Antimicrobial Evaluation, in silico Analysis and Computational and Theoretical Investigations”, Molecules 27, 1436 (2022). 60. Norma Flores-Holgu´ın, Joaqu´ın Ortega-Castro, Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT-based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs”, Marine Drugs 20, 97 (2022). 59. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Peptidology Approach to the Study of the Chemical Reactivity and Bioactivity Properties of Aspergillipeptide D, a Cyclopentapeptide of Marine Origin”, Scientific Reports 12, 506 (2022). 58. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT-based Estimation of the Chemical Reactivity Properties of a Family of Marine Cyclopeptides”, ChemistryOpen 10 (11), 1142-1149 (2021). 57. Bhargav Shreevatsa, Chandan Dharmashekara, Vikas Halasumane Swamy, Meghana V. Gowda, Raghu Ram Achar, Vivek Hamse Kameshwar, Rajesh Kumar Thimmulappa, Asad Syed, Abdallah M. Elgorban, Norma Flores-Holgu´ın, Salim S. Al-Rejaie, Joaqu´ın Ortega-Castro, Juan Frau, Chandan Shivamallu, Shiva Prasad Kollur and Daniel Glossman-Mitnik , “Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy”, Molecules 26 (22), 6863 (2021). 56. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “An Integrated Molecular Modeling Protocol for Drug Screening Based on Conceptual Density Functional Theory and Chemoinformatics for the Study of Marine Cyclopeptides”, Journal of Molecular Modeling 27, 314 (2021). 55. Sushma Pradeep, Anisha S. Jain, Chandan Dharmashekara, Shashanka K. Prasad, Nagaraju Akshatha, R. Pruthvish, Raghavendra G Amachawadi, Chandrashekar Srinivasa, Asad Syed, Abdallah M. Elgorban, Abdulaziz A. Al Kheraif, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Chandan Shivamallu, Shiva Prasad Kollur and Daniel Glossman-Mitnik , “Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-based Calculations and anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived from Acorus calamus Plant Extract”, Frontiers in Chemistry 9, 741037 (2021). 54. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “A CDFT-based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-derived Alternaramide Cyclopentadepsipeptide”, Journal of Chemistry 2021, 2989611 (2021). 53. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated from Rosaceae as a Computational Peptidology Approach”, Frontiers in Chemistry 9, 708364 (2021). 52. Honnalegere Mariswamy Vinusha, Shiva Prasad Kollur, Muneera Begum, Chandan Shivamallu, Ramith Ramu, Prithvi S Shirahatti, Nagendra Prasad M.N., Ravindra Veerapur, Joaquin Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “Chemical Synthesis, In vitro Biological Evaluation of Transition Metal Complexes Derived from 2-(((5-mercapto-1H-pyrrol-2-yl)imino)methyl)6methoxyphenol: Synthesis, Characterization and Theoretical Investigations”, Journal of Molecular Structure 1244, 130920 (2021). 51. Vijayakumar Uppar, Sandeep Chandrashekharappa, Chandan Shivamallu, Sushma P, Shiva Prasad Kollur, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın, Atiyaparveen I Basarikatti, Mallikarjun Chougala, Mrudula Mohan M, Govindappa Banuprakash, Jayadev, Katharigatta N. Venugopala, B. P. Nandeshwarappa, Asad Syed, Najat Marraiki, Kiran K Mudnakudu-Nagaraju, Basavaraj Padmashali and Daniel Glossman-Mitnik , “Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo1-(Substituted Benzoyl)Pyrrolo [1,2-a]Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation”, Molecules 26, 2722 (2021). 50. Shashanka K. Prasad, Sushma Pradeep, Chandan Shimavallu, Shiva Prasad Kollur, Asad Syed, Najat Marraiki, Chukwuebuka Egbuna, Mihnea-Alexandru Gaman, Olga Kosakowska, William C. Cho, Kingsley Chukwuemeka Patrick-Iwuanyanwu, Joaqu´ın Ortega-Castro, Juan Frau, Flores-Holgu´ın and Daniel Glossman-Mitnik , “Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches”, Frontiers in Chemistry 8, 624716 (2021). 49. Norma Flores-Holgu´ın and Daniel Glossman-Mitnik, “Molecular Docking and Conceptual DFT-based Study of some Potential SARS-CoV-2 Inhibitors”, Computational Molecular Bioscience 10 (4), 111-128 (2020). 48. Ubale Panchsheela Ashok, Shiva Prasad Kollur, Nishad Anil, Bansode Prakash Arun, Sanjay Namdev Jadhav, Sanjay Sarsamkar, Vasant Baburao Helavi, Asha Srinivasan, Sandeep Kaulage, Ravindra Veerapur, Sarah Al-Rashed, Asad Syed, Joaqu´ın Ortega-Castro, Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-QuinazolinoneDerived Schiff Base”, Molecules 25 (24), 5973 (2020). 47. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-based Computational Peptidology”, Marine Drugs 18, 478 (2020). 46. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT-based Computational Peptidology of Marine Natural Compounds: Discodermins A-H”, Molecules 25 (18), 4158 (2020). 45. Jorge Mart´ınez-Araya and Daniel Glossman-Mitnik , “Assessment of the KID Procedure on a Mo-oxo Complex, an Open-Shell System”, Preprints 070742, 1-11 (2020). 44. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT-based Computational Peptidology of Marine Natural Compounds: Discodermins A-H”, Preprints 080351, 1-24 (2020). 43. Ubale Panchsheela Ashok, Shiva Prasad Kollur, Bansode Prakash Arun, Chavan Sanjay, Karhale Shrikrishna Suresh, Nishad Anil, Helavi Vasant Baburao, Datta Markad, Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “In vitro Anticancer Activity of 4(3H )-Quinazolinone Derived Schiff Base and its Cu(II), Zn(II) and Cd(II) Complexes: Preparation, X-ray Structural, Spectral Characterization and Theoretical Investigations”, Inorganica Chimica Acta 511, 119846 (2020). 42. Norma Flores-Holgu´ın, Asghar Abbas and Daniel Glossman-Mitnik, “Influence on the Reactivity Properties of the Substitution by Different Halogens on the Conjugated Backbone of the 1,3,5-triaryl2-pyrazoline Skeleton in Relation to the Increasing Alkyloxy Chain Length. A Conceptual Density Functional Theory Study”, Journal of Molecular Modeling 26, 174 (2020). 41. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “A Fast and Simple Evaluation of the Chemical Reactivity Properties of the Pristinamycin Family of Antimicrobial Peptides”, Chemical Physics Letters 739, 137021 (2020). 40. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides”, Open Chemistry 1, 1133-1139 (2019). 39. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory”, Computational Molecular Bioscience 9, 95-107 (2019). 38. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Properties, Solubilities and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors”, Journal of Chemistry 2019, 9624108 (2019). 37. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Properties, DrugLikeness and Bioactivity Scores of the Seragamides A-F Anticancer Marine Peptides: The Conceptual DFT Viewpoint”, Computation 7, 52 (2019). 36. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of the Papuamides A-F Marine Drugs”, Molecules 24, 3312 (2019). 35. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity and Bioactivity Properties of the Phallotoxin Family of Fungal Peptides based on Conceptual Peptidology and DFT Study”, Heliyon 5, e02335 (2019). 34. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “CDFT-based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides”, Molecules 24, 2707 (2019). 33. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Peptidology Assisted by Conceptual DFT for the Study of Five new Antifungal Tripeptides”, ACS Omega 4, 12555-12560 (2019). 32. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT as a Chemoinformatics Tool for the Study of the Taltobulin Anticancer Peptide”, BMC Rsearch Notes 12, 442 (2019). 31. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Properties, Druglikeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone”, Computational Molecular Bioscience 9 (2), 41-47 (2019). 30. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Computational Prediction of Bioactivity Scores and Chemical Reactivity Properties of the Parasin I Therapeutic Peptide of Marine Origin through the Calculation of Global and Local Conceptual DFT Descriptors”, Theoretical Chemistry Accounts 138, 78 (2019). 29. Shiva Prasad Kollur, Joqu´ın Ortega Castro, Juan Frau, Norma Flores-Holgu´ın, Govindaraju Shruthi, Chandan Shivamallu and Daniel Glossman-Mitnik , “Preparation, Spectroscopic Investigations and Chemical Reactivity Properties of a New Schiff Base Ligand and its Copper(II) Complexes”, Journal of Molecular Structure 1191, 17-23 (2019). 28. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “A Comparison of Conceptual DFT and Molecular Electron Density Theory (MEDT) Descriptors of Local Chemical Reactivity Properties: Oxytocin and Vasopressin Peptide Hormones as Test Cases”, MOJ Bioorganic & Organic Chemistry 3 (2), 45-49 (2019). 27. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Properties of Standard Aromatic Amino Acids Studied by Means of Conceptual Density Functional Theory”, SOJ Biochemistry 4 (1), 1-10 (2019). 26. Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter”, Computational Molecular Bioscience 9, 16-23 (2019). 25. Juan Frau and Daniel Glossman-Mitnik , “Computed Local Chemical Reactivity of Melanoidins Red M1 and Red M2 Using Conceptual DFT”, SDRP Journal of Computational Chemistry & Molecular Modelling 3 (1), 1-17 (2019). 24. Shiva Prasad Kollur, Joaqu´ın Ortega Castro, Juan Frau and Daniel Glossman-Mitnik , “Chemical Synthesis, Spectroscopic Studies, Chemical Reactivity Properties and Bioactivity Scores of an Azepinbased Molecule”, Journal of Molecular Structure 1180, 300-306 (2019). 23. Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik , “Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A-H Peptides of Marine Origin Studied by Means of Conceptual DFT”, Marine Drugs 16 (9), 302:1-19 (2018). 22. Juan Frau and Daniel Glossman-Mitnik , “Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT”, Journal of Chemistry Volume 2018, 3172412-7 (2018). 21. Juan Frau, Norma Flores and Daniel Glossman-Mitnik , “Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual DFT Descriptors”, Computational Molecular Bioscience 8 (2), 80-90 (2018). 20. Juan Frau and Daniel Glossman-Mitnik , “Blue M2: An Intermediate Melanoidin Studied by Means of Conceptual DFT”, Journal of Molecular Modeling 24, 138 (2018). 19. Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product”, Chemical Science International Journal 22, 1-14 (2018). 18. Juan Frau and Daniel Glossman-Mitnik , “Computational Study of the Chemical Reactivity of the Blue-M1 Intermediate Melanoidin”, Computational and Theoretical Chemistry 1134, 22-29 (2018). 17. Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and its Protonated Derivative”, Frontiers in Chemistry 6, 136 (2018). 16. Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT Study of the Local Chemical Reactivity of the Dilysyldipyrrolone A and B Intermediate Melanoidins”, Theoretical Chemistry Accounts 137, 67 (2018). 15. Juan Frau and Daniel Glossman-Mitnik , “Molecular Reactivity of some Maillard Reaction Products Studied through Conceptual DFT”, Contemporary Chemistry 1(1), 1-14 (2018). 14. Juan Frau and Daniel Glossman-Mitnik , “Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT”, Molecules 23(2), 559 (2018). 13. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “A Comparison of the Minnesota Family of Density Functionals for the Calculation of Conceptual DFT Descriptors: Citrus Flavonoids as a Test Case”, Research Journal of Chemical Sciences 7(5), 46-58 (2017). 12. Juan Frau and Daniel Glossman-Mitnik , “A Comparative Study of the Glycating Power of Simple Carbohydrates in the Maillard Reaction by Means of Conceptual DFT Descriptors”, British Journal of Applied Science and Technology 21(1), 32795 (2017). 11. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “A Conceptual DFT Study of the Chemical Reactivity of Magnesium Octaethylporphyrin (MgOEP) as Predicted by the Minnesota Family of Density Functionals”, Qu´ımica Nova 40(4), 402-406 (2017). 10. Juan Frau and Daniel Glossman-Mitnik , “Pyridoxamine Derivatives as Non Enzymatic Glycation Inhibitors: The Conceptual DFT Viewpoint”, Research Journal of Life Sciences, Bioinformatics, Pharmaceutical and Chemical Sciences 2(6), 103-122 (2017). 9. Juan Frau and Daniel Glossman-Mitnik , “Molecular Modeling Study of the Structures, Properties and Glycating Power of Some Reducing Disaccharides ”, MOJ Drug Design Development & Therapy 1(1), 00003 (2017). 8. Juan Frau and Daniel Glossman-Mitnik , “Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals”, Frontiers in Chemistry 5, 16 (2017). 7. Sebasti´an Sastre, Juan Frau and Daniel Glossman-Mitnik , “Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT and MEDT Descriptors”, Molecules 22(3), 458 (2017). 6. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “Application of DFT Concepts to the Study of the Chemical Reactivity of some Resveratrol Derivatives through the Assessment of the Validity of the ”Koopmans in DFT” (KID) Procedure”, Journal of Theoretical and Computational Chemistry 16(1), 17500006 (2017). 5. Juan Frau and Daniel Glossman-Mitnik , “Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors”, Molecules 22(2), 226 (2017). 4. Juan Frau and Daniel Glossman-Mitnik , “A Conceptual DFT Study of the Molecular Properties of Glycating Carbonyl Compounds”, Chemistry Central Journal 11, 8 (2017). 3. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “Validation of the Koopmans’ Theorem in DFT by Means of the Calculation of the Conceptual DFT Descriptors of Three Fluorescent DNA Staining Dyes”, Chemical Informatics 2(2), 7 (2016). 2. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “A Molecular Electron Density Theory Study of the Chemical Reactivity of cisand trans-Resveratrol”, Molecules 21(12), 1650 ((2016). 1. Juan Frau, Francisco Mu˜noz and Daniel Glossman-Mitnik , “A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors”, SDRP Journal of Computational Chemistry and Molecular Modelling 1(2), 3 (2016). Libros 1. Density Functional Theory,Daniel Glossman-Mitnik, Ed., IntechOpen, London, UK, 2019 2. Density Functional Theory - Recent Advances, New Perspectives and Applications,Daniel GlossmanMitnik, Ed., IntechOpen, London, UK, 2022 Cap´ıtulos de Libros 1. Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and its Protonated Derivative. Juan Frau and Daniel Glossman-Mitnik, in Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications, Thomas S. Hofer and Sam P. De Visser (Eds), Frontiers Media SA, Switzerland 2018 2. Computational Analysis of a Colored Maillard Reaction Product from the Conceptual Density Functional Theory Viewpoint. Juan Frau and Daniel Glossman-Mitnik, in Theory and Applications of Chemistry, Ed 1, Thomas F George Chapter (Ed.), ScienceDomain International, Chapter 6, 74-85, United Kingdom, 2019 3. Reflections on the Glycating Power of Simple Carbohydrates in the Maillard Reaction: The Conceptual DFT Viewpoint. Juan Frau and Daniel Glossman-Mitnik, in Advances in Applied Science and Technology, Vol 4, Giuseppe Murdaca (Ed.), ScienceDomain International, Chapter 1, 1-14, United Kingdom, 2019 4. Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative. Juan Frau and Daniel Glossman-Mitnik, in Top 5 Contributions in Chemistry, AvidScience, Chapter 3, 1-129, India, 2019 5. Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT. Juan Frau and Daniel Glossman-Mitnik, in Top 5 Contributions in Molecular Sciences, Chapter 5, 2-38, AvidScience, India, 2019 6. CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides, Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, In Prime Archives in Molecular Biology, Song Guo Zheng (ed.), Vide Leaf, India, 2020 7. Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides, Norma Flores-Holgu´ın, Juan Frau and Daniel GlossmanMitnik, In Prime Archives in Chemistry, Ayuk Eugene Lakem (ed.), Vide Leaf, India, 2020 8. Chemical Reactivity Properties and Bioactivity Scores of the Angiotensin II Vasoconstrictor Octapeptide. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in Cheminformatics and its Applications, Amalia Stefaniu, Azhar Rasul and Ghulam Hussain (Eds.), Chapter 4, 75-82, IntechOpen, London, UK, 2020 - ISBN: 978-1-83962-518-3 9. Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the Clavanin Family of Antimicrobial Marine Peptides. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in Density Functional Theory Calculations, Sergio Ricardo De Lazaro, Luis Henrique Da Silveira Lacerda and Renan Augusto Pontes Ribeiro (Eds), Chapter 3, pp. 57-67, IntechOpen, London, UK, 2021 - ISBN: 978-1-83881-083-2 10. Repurposing Drugs for the Inhibition of Advanced Glycation Inhibition: A Computational Study of the Chemical Reactivity Properties of the Met-Enkephalin Neurotransmitter Peptide by Means of Conceptual DFT. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in A Closer Look on Glycation: A Potential Hotspot for Age-Related Complications and Diseases, Nadeem Ahmad Ansari (Ed.), Chapter 8, pp.225-240, Nova Science Publishers, New York, 2021 - ISBN: 978-1-53619-176-9 11. Revisiting the Validation of the KID Methodology through CDFT Descriptors of Fluorescent DNA Staining Dyes. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in Challenges and Advances in Chemical Science Vol 2, Harekrushna Sutar (Ed.), Chapter 5, 30-44, Book Publisher International, United Kingdom, 2021 - Print ISBN: 978-93-91312-07-7, eBook ISBN: 978-93-91312-12-1 12. About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in New Innovations in Chemistry and Biochemistry Vol. 1, Aurora Mart´ınez Romero (Ed.), Chapter 8, 70-77, Book Publisher International, United Kingdom, 2021 - ISBN 978-93-91473-81-5 (Print) ISBN 978-93-91473-88-4 (eBook) 13. Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in New Innovations in Chemistry and Biochemistry Vol. 1, Aurora Mart´ınez Romero (Ed.), Chapter 9, 78-87, Book Publisher International, United Kingdom, 2021 - ISBN 978-93-91473-81-5 (Print) ISBN 978-93-91473-88-4 (eBook) 14. Study on the Computational Nutraceutics of a Citrus Flavonoid: An Approach Using Conceptual Density Functional Theory (CDFT). Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in New Innovations in Chemistry and Biochemistry Vol. 1, Aurora Mart´ınez Romero (Ed.), Chapter 10, 88-101, Book Publisher International, United Kingdom, 2021 - ISBN 978-93-91473-81-5 (Print) ISBN 978-93-91473-88-4 (eBook) 15. Determining the Informatics and Conceptual DFT Study of Pigments Derived from Carotenoids of Marine Origin. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in New Innovations in Chemistry and Biochemistry Vol. 1, Aurora Mart´ınez Romero (Ed.), Chapter 11, 102-121, Book Publisher International, United Kingdom, 2021 - ISBN 978-93-91473-81-5 (Print) ISBN 978-93-9147388-4 (eBook) 16. Determination of Chemical Reactivities of Oxytocin and Vasopressin Peptide Hormones Studied through Conceptual Density Functional Theory (CDFT) and Molecular Electron Density Theory (MEDT). Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in New Innovations in Chemistry and Biochemistry Vol. 1, Harekushna Sutar (Ed.), Chapter 3, 21-30, Book Publisher International, United Kingdom, 2021 - ISBN: 978-93-91882-28-0 (Print), ISBN: 978-93-91882-38-9 (eBook) 17. Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches. Shashanka K. Prasad, Sushma Pradeep, Chandan Shimavallu, Shiva Prasad Kollur, Asad Syed, Najat Marraiki, Chukwuebuka Egbuna, Mihnea-Alexandru Gaman, Olga Kosakowska, William C. Cho, Kingsley Chukwuemeka Patrick-Iwuanyanwu, Joaqu´ın Ortega Castro, Juan Frau, Norma Flores-Holgu´ın and Daniel Glossman-Mitnik, in Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential, Carolina Otero, Jorge Ignacio Mart´ınez-Araya, Jorge Mart´ın del Campo (Eds.), Chapter 1, 12-26, Frontiers Media SA, Lausanne, 2021 - ISBN: 978-2-88971-872-6 (eBook) 18. Computational Chemistry Study of Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates as Therapeutic Drugs. Norma Flores-Holgu´ın, Juan Frau and Daniel Glossman-Mitnik, in Carotenoids - New Perspectives and Application, Rosa Mart´ınez-Espinosa (Ed.), Chapter 5, 1-14, IntechOpen, London, 2022 - DOI: 10.5772/intechopen.103130 - ISBN: 978-1-80355-424-2, Print ISBN: 978-1-80355-423-5, EBook (PDF) ISBN: 978-1-80355-425-9