Results 51 to 60 of about 546,805 (215)

A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

open access: yesJournal of Chemistry, 2021
Alternaramide is a cyclic pentadepsipeptide isolated from marine sources that has been shown to present weak antibiotic activity against Bacillus subtilis and Staphylococcus aureus as well as inhibitory effects on inflammatory mediator expressions. Thus,
Norma Flores-Holguín   +2 more
doaj   +1 more source

Investigating the transformations of polyoxoanions using mass spectrometry and molecular dynamics [PDF]

open access: yes, 2016
The reactions of [γ-SiW10O36]8– represent one of the most important synthetic gateways into a vast array of polyoxotungstate chemistry. Herein, we set about exploring the transformation of the lacunary polyoxoanion [β2-SiW11O39]8– into [γ-SiW10O36]8 ...
Antonio Rodríguez-Fortea   +9 more
core   +2 more sources

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

open access: yesScientific Reports, 2022
Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamata-derived fungus Aspergillus sp. SCSIO 41501 that it has been shown to present moderate activity against herpes virus simplex type 1 (HSV-1).
Norma Flores-Holguín   +2 more
doaj   +1 more source

Reactivity indexes for different geometries of palladium leads [PDF]

open access: yes, 2009
Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define ...
Bolcatto, Pablo Guillermo   +2 more
core   +1 more source

A Computational Study of 1-Substituted Methyl 9-Methyl-9H-Pyrido[3,4- b]indole-3-Carboxylate: Quantum Chemical Descriptors, FMO and NBO Analysis

open access: yesCumhuriyet Science Journal, 2017
This work dealt with theinvestigation of the methyl 9H-pyrido[3,4-b]indole-3-carboxylate (Basiccompound) and its C1-substituted derivatives to search for the best substituentgroup that enhances the chemical reactivity behavior of the Basic compound ...
Mustafa Elik, Goncagül Serdaroğlu
doaj   +1 more source

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

open access: yesChemistryOpen, 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
N. Flores-Holguín   +2 more
semanticscholar   +1 more source

A new insight into the oxidative mechanism of caffeine and related methylxanthines in aprotic medium: May caffeine be really considered as an antioxidant? [PDF]

open access: yes, 2018
Background: Antioxidant properties have been recently suggested for caffeine that seems showing protective effects against damages caused by oxidative stress. In particular, a HO% scavenging activity has been ascribed to caffeine. Even if the oxidation
Curulli, Antonella   +3 more
core   +1 more source

Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study

open access: yesCroatica Chemica Acta, 2015
Twelve bis(benzazole) structures with potential ligand character were investigated by means of computational chemistry. Global and local reactivity descriptors within DFT (Density Functional Theory) theory (Fukui functions, chemical potential, hardness ...
Mihaiela Andoni   +6 more
doaj   +1 more source

Enrolling reactive oxygen species in photon-to-chemical energy conversion: fundamentals, technological advances, and applications

open access: yesAdvances in Physics: X, 2021
In theory, oxygen (O2) is an ideal chemical reagent because of its high relative abundance and negligible environmental toxicity. In practice however, by the nature of its ground state electronic configuration, many chemical reactions involving O2 are ...
Irving D. Rettig, Theresa M. McCormick
doaj   +1 more source

Reactivity of 4,5-Dichlorophthalic Anhydride towards Thiosemicarbazide and Amines: Synthesis, Spectroscopic Analysis, and DFT Study

open access: yesMolecules, 2022
The cyclic anhydrides are broadly employed in several fields, such as the chemical, plastic, agrochemical, and pharmaceutical industries. This study describes the chemical reactivity of 4,5-dichlorophthalic anhydride towards several nucleophiles ...
Hatem A. Abuelizz   +4 more
doaj   +1 more source

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