Results 21 to 30 of about 12,606 (263)

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

Molecules, 2019
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 structures of the Papuamide family of marine peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine

Heliyon, 2023
Amodiaquine (AQ) was synthesized by a condensation reaction and characterized by experimental FT-IR, 1H and 13C nuclear magnetic resonance (NMR) and UV spectroscopies.
Pélagie Manwal A Mekoung, Alhadji Malloum, Munusamy Govindarajan, Rose Ngono Mballa, Issofa Patouossa, Auguste Abouem A Zintchem, Charles P.N. Nanseu, Ibrahim N. Mbouombouo   +7 more
doaj   +1 more source

Molecular Descriptors (Transform Descriptors) and Reactivity Prediction: Is it Possible?

, 2021
Introduction to a novel methodology for the prediction of chemical reactivity. Though under development, the methodology presented allows an easy understanding on how predictions in organic synthetic chemistry operate.
openaire   +1 more source

Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

Heliyon, 2019
A methodology based on the concepts that arise from Density Functional Theory (CDFT) was chosen for the calculation of the global and local reactivity descriptors of the Phallotoxin family of fungal peptides. The determination of the active sites for the
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Chemical Reactivity Descriptors and Molecular Docking Studies of Octyl 6-O-hexanoyl-β-D-glucopyranosides

Journal of Applied Science & Process Engineering, 2021
The present study describes different chemical reactivity predictions of 6-O-hexanoylation of octyl β-D-glucopyranosides prepared from octyl β-D-glucopyranoside (OBG).
Naimul Islam, Mohammad H.O. Roshid, Md. Lutfor Rahaman   +2 more
doaj   +1 more source

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

Journal 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, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

ANALISIS QSAR-2D DE LOS DERIVADOS DE 1,4-DI-N-OXIDOS DE QUINOXALINA CON ACTIVIDAD CONTRA LA ENFERMEDAD DE CHAGAS

Química Nova, 2016
In the present work was performed a quantitative structure-activity relationship (QSAR) for a set of derivatives of 1,4-quinoxaline N-oxides with antichagasic activity based on reactivity descriptors from the frame conceptual DFT.
Cristian J. Guerra, Jesús M. López, Said F. Figueredo, Adolfo E. Muñoz, Juana R. Robles   +4 more
doaj   +1 more source

Structural and Reactivity Analyses of Nitrofurantoin–4-dimethylaminopyridine Salt Using Spectroscopic and Density Functional Theory Calculations

Crystals, 2019
Pharmaceutical salt, nitrofurantoin–4-dimethylaminopyridine (NF-DMAP), along with its native components NF and DMAP are scrutinized by FT-IR and FT-Raman spectroscopy along with density functional theory so that an insight into the H-bond patterns in the
Eram Khan, Anuradha Shukla, Karnica Srivastava, Debraj Gangopadhyay, Khaled H. Assi, Poonam Tandon, Venu R. Vangala   +6 more
doaj   +1 more source

Social Functioning Within the First Years After Pediatric Brain Tumor Diagnosis and the Relationship With Family Psychosocial Risk

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Survivors of pediatric brain tumors (PBTs) can experience long‐term social difficulties, impacting quality of life. Beyond medical and environmental factors, family psychosocial risk may play a role in social outcomes by shaping the caregiving environment and may provide intervention options.
Renske H. Houben, Marisa H. Huisman, Martha A. Grootenhuis, Femke K. Aarsen, Marita Partanen   +4 more
wiley   +1 more source

Pediatric Idiopathic Multicentric Castleman Disease Is Often Severe But Responsive to Siltuximab

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Idiopathic multicentric Castleman disease (iMCD) is a potentially fatal immunologic disorder marked by widespread lymphadenopathy and inflammation. Siltuximab, an interleukin‐6 (IL‐6) inhibitor, is the only FDA‐approved treatment for adult patients with iMCD.
Bridget Austin, Sheila K. Pierson, Kelley C. Dacus, Mateo Sarmiento Bustamante, Saishravan Shyamsundar, Larissa Borys, Kayla McHugh, Abiola Irvine, Yoojin Jo, Adam Bagg, Mary Jo Lechowicz, Daisy Alapat, Amy Chadburn, Megan S. Lim, Gordan Srkalovic, Frits van Rhee, David C. Fajgenbaum, Joshua D. Brandstadter   +17 more
wiley   +1 more source