Results 61 to 70 of about 487,810 (325)

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Heliyon, 2019
Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata.
Monika Saini, Reetu Sangwan, Mohammad Faheem Khan, Ashok Kumar, Ruchi Verma, Sudha Jain   +5 more
doaj   +1 more source

Chemical reactivity from an activation strain perspective

Chemical Communications, 2021
Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are essential for industrial processes. The drive for a deep understanding of how something occurs, in this case, the mechanism of a chemical reaction and the ...
P. Vermeeren, Trevor A. Hamlin, F. Bickelhaupt   +2 more
semanticscholar   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source

Structure, reactivity and electronic properties of V-doped Co clusters

, 2009
Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method.
Datta, Soumendu, Kabir, Mukul, Mookerjee, Abhijit, Saha-Dasgupta, Tanusri   +3 more
core   +1 more source

Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing

FEBS Letters, EarlyView.
Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley   +1 more source

Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective

Applied Sciences, 2019
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy ...
Roman F. Nalewajski
doaj   +1 more source

Chemical reactivity and bioactivity properties of pyrazinamide analogs of acetylsalicylic acid and salicylic acid using conceptual density functional theory

Heliyon, 2020
Conventional drugs used to treat Tuberculosis (TB) are becoming ineffective due to the occurrence of multiple drug resistant strains of tuberculosis (TB). This has made the TB disease a a serious global health dilemma. Hence, there is desperate necessity
Al Rey Villagracia, Hui Lin Ong, Faith Marie Lagua, Glenn Alea   +3 more
doaj   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

مجلة بغداد للعلوم
There is strong evidence that thrombotic and inflammatory mechanisms play a role in COVID-19 severity. COVID-19 morality may be reduced by common drugs that block these pathways, such as Aspirin. New Aspirin derivatives were suggested by functionalizing
Halah T. Mohammed, Ahmed M. Kamil, Abbas A-Ali Drea, Hayder M. Abduljalil, Waleed K. Alkhafaje   +4 more
doaj   +1 more source

CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides

Molecules, 2019
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source