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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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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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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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 as a chemoinformatics tool for the study of the Taltobulin anticancer peptide [PDF]
BMC Research Notes, 2019 Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
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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Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET [PDF]
Pharmaceuticals, 2022 Bioactive peptides are chemical compounds created through the covalent bonding of amino acids, known as amide or peptide bonds. Due to their unusual chemistry and various biological effects, marine bioactive peptides have garnered considerable research ...
Norma Flores-Holguín +2 more
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo +2 more
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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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