Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H [PDF]
Molecules, 2020 A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine ...
Norma Flores-Holguín +2 more
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Dienophilic reactivity of 2-phosphaindolizines: a conceptual DFT investigation [PDF]
Beilstein Journal of Organic Chemistry, 2022 The >C=P– or –N=P– functionality in 1,3-azaphospholo[1,5-a]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels–Alder reactions with 1,3-dienes.
Nosheen Beig +2 more
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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 [PDF]
Molecules, 2023 Molecules sourced from marine environments hold immense promise for the development of novel therapeutic drugs, owing to their distinctive chemical compositions and valuable medicinal attributes.
Norma Flores-Holguín +2 more
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Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides [PDF]
ChemistryOpen, 2021 Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a complex molecular architecture. These molecules could have a potential use as antimicrobial, antiviral, and anticancer substances. We have carried out a computational study of the
Dr. Norma Flores‐Holguín +2 more
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Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs [PDF]
Marine Drugs, 2022 As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been
Norma Flores-Holguín +3 more
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Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT [PDF]
Molecules, 2018 This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD)
Juan Frau, Daniel Glossman-Mitnik
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Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors [PDF]
Molecules, 2017 Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several ...
Sebastián Sastre +2 more
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Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative [PDF]
Frontiers in Chemistry, 2018 This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the ...
Juan Frau +2 more
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Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective [PDF]
Pharmaceuticals, 2022 The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds.
Ranita Pal +2 more
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Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs [PDF]
Orbital: The Electronic Journal of Chemistry, 2021 In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs. Chemical reactivity descriptors derived from the conceptual
Rachida Djebaili +6 more
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