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Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin

Scientific reports, 2022-01, Vol.12 (1), p.506-506, Article 506

2022

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Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

ChemistryOpen (Weinheim), 2021-11, Vol.10 (11), p.1142-1149

2021

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Author Correction: Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

Scientific reports, 2023-02, Vol.13 (1), p.2328-2328, Article 2328

2023

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Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

Theoretical chemistry accounts, 2018-05, Vol.137 (5), p.1-10, Article 67

2018

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Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Molecules (Basel, Switzerland), 2018-03, Vol.23 (3), p.559

2018

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Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A-H

Molecules (Basel, Switzerland), 2020-09, Vol.25 (18), p.4158

2020

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Blue M2: an intermediate melanoidin studied via conceptual DFT

Journal of molecular modeling, 2018-06, Vol.24 (6), p.138-13, Article 138

2018

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Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

Theoretical chemistry accounts, 2023-09, Vol.142 (9), Article 88

2023

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CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen

Theoretical chemistry accounts, 2023-08, Vol.142 (8), Article 79

2023

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Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

Marine drugs, 2020-09, Vol.18 (9), p.478

2020

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Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

Frontiers in chemistry, 2018-05, Vol.6, p.136-136

2018

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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, 2019-06, Vol.138 (6), p.1-9, Article 78

2019

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Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

Molecules (Basel, Switzerland), 2017-02, Vol.22 (2), p.226-226

2017

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Density Functional Theory

Glossman-Mitnik, Daniel

2019

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Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin

Molecules (Basel, Switzerland), 2019-03, Vol.24 (6), p.1115

2019

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Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Chemical physics letters, 2017-03, Vol.671, p.138-141

2017

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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, 2018-08, Vol.16 (9), p.302

2018

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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 (Basel, Switzerland), 2023-09, Vol.28 (18), p.6708

2023

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Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)

Theoretical chemistry accounts, 2017-04, Vol.136 (4), p.1-7, Article 39

2017

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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, 2021-11, Vol.27 (11), p.314, Article 314

2021

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Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs

Molecules (Basel, Switzerland), 2019-09, Vol.24 (18), p.3312

2019

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Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

Pharmaceuticals (Basel, Switzerland), 2022-04, Vol.15 (5), p.509

2022

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A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Molecules (Basel, Switzerland), 2016-12, Vol.21 (12), p.1650-1650

2016

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Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs

Molecules (Basel, Switzerland), 2020-08, Vol.25 (16), p.3670

2020

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Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin

Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

Author Correction: Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A-H

Blue M2: an intermediate melanoidin studied via conceptual DFT

Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

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

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

Density Functional Theory

Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

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

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

Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)

An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs

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