Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin [PDF]
Molecules, 2019 This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT,
Juan Frau +2 more
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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 [PDF]
Marine Drugs, 2018 The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of ...
Juan Frau +2 more
doaj +7 more sources
Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint [PDF]
Computation, 2019 A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides.
Norma Flores-Holguín +2 more
doaj +6 more sources
The theoretical investigation of global reactivity descriptors, NLO behaviours and bioactivity scores of some norbornadiene derivatives [PDF]
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018 In this study, global reactivity descriptors such as ionization potential, electron affinity, electronegativity, chemical hardness, softness and electrophilicity index of norbornadiene derivatives which include some halogen atoms and atom groups, have ...
Serpil Eryılmaz
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Computational Molecular Bioscience, 2019 Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for
Norma Flores-Holguín +2 more
exaly +5 more sources
Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors [PDF]
Journal of Chemistry, 2019 Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and ...
Norma Flores-Holguín +2 more
doaj +4 more sources
An ML-Based QSAR Web Server for KEAP1 Inhibitor Bioactivity Prediction: Composite-Score-Driven Training and Advanced Validation. [PDF]
ACS OmegaAbstract Cardiovascular disorders and neurodegenerative diseases are among the leading causes of death worldwide, with oxidative stress being a prominent etiological factor in their development. Lowering chronic oxidative stress has been proposed as a strategy for improving or treating these conditions.
Kumar N, Green KN.
europepmc +2 more sources
Design and Bioactivity Evaluation of Chloro-Substituted Hydrazones
ProceedingsAroylhydrazones, created by combining aromatic aldehydes and hydrazides, have numerous biological effects such as analgesic, anti-inflammatory, anticancer, antimicrobial, and antibacterial [...]
Boryana Nikolova-Mladenova
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Facilitated Visual Interpretation of Scores in Principal Component Analysis by Bioactivity-Labeling of 1H-NMR Spectra—Metabolomics Investigation and Identification of a New α-Glucosidase Inhibitor in Radix Astragali [PDF]
Molecules, 2017 Radix Astragali is a component of several traditional medicines used for the treatment of type 2 diabetes in China. Radix Astragali is known to contain isoflavones, which inhibit α-glucosidase in the small intestines, and thus lowers the blood glucose levels.
Yueqiu Liu, Nils Nyberg, Dan Staerk
exaly +6 more sources
Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential
Pharmaceuticals, 2023 Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch
Norma Flores-Holguín +2 more
doaj +1 more source