Search results for "molecular mechanism"

Toward an Understanding of the Mechanisms of the Intramolecular [5 + 2] Cycloaddition Reaction of γ-Pyrones Bearing Tethered Alkenes. A Theoretical S…

2000

The molecular mechanism for the intramolecular [5 + 2] cycloaddition reaction of β-silyloxy-γ-pyrones bearing tethered alkenes has been characterized using ab initio methods. A comparative study for this sort of cycloaddition carried out at different computational levels points out that the B3LYP/6-31G* calculations give similar barriers to those obtained with the MP3/6-31G* level. Analysis of the energetic results shows that the reaction takes place along a stepwise process:  first, the migration of the neighboring silyl group to the carbonyl group of the γ-pyrone takes place to give a weak oxidopyrylium ylide intermediate, which by a subsequent concerted intramolecular [5 + 2] cycloadditi…

A theoretical study of the molecular mechanism of the reaction between N,N-dimethylmethyleneammonium cation and cyclopentadiene.

2001

Activation of Mitochondria-Driven Pathways by Artemisinin and Its Derivatives

2014

Mitochondria have recently emerged as promising agents for cancer therapy. Of particular interest and potential clinical relevance are agents that target these organelles, promoting cell death. There are literally thousands of compounds that act on mitochondria and destabilise them. Of these, naturally occurring compounds are particularly interesting, since they are often more ‘biocompatible’; besides, natural compounds can be lead drugs for the design of novel and more efficient anti-cancer agents. In this paper, we focus on the natural product artemisin and its semisynthetic derivatives, and document the molecular mechanism of their activity and their potential use as clinically relevant …

Theoretical Study of the 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides. A DFT Study of Reaction between Trifluoromethyl Thiomethyl Azometh…

1999

The molecular mechanism for the 1,3-dipolar cycloaddition of trifluoromethyl thiomethyl azomethine ylide with acronitrile has been characterized using density functional theory methods with the B3L...

THE FINE STRUCTURE OF O2 Hb BINDING IN ANIMALS: SALMO IRIDEUS

1980

Publisher Summary This chapter discusses the experimental results on study of the fine structure of O 2 Hb binding in animals. It is evident that the n ( S ) function represents a new tool to look at homotropic interactions, both qualitatively and quantitatively. At the moment, there are four applications: (1) study of molecular mechanism; (2) study of effectors, also pharmacological; (3) improved characterization of O 2 Hb binding, also in pathological cases; and (4) comparative studies in animals. Whole blood of fish is also investigated because usually there are found several hemoglobins. During registration of the O 2 binding curve, pH is not kept constant. Assuming that the Donnan fact…

Modulation of the Endocannabinoids N-Arachidonoylethanolamine (AEA) and 2-Arachidonoylglycerol (2-AG) on Executive Functions in Human.

2013

Animal studies point to an implication of the endocannabinoid system on executive functions. In humans, several studies have suggested an association between acute or chronic use of exogenous cannabinoids (Δ9-tetrahydrocannabinol) and executive impairments. However, to date, no published reports establish the relationship between endocannabinoids, as biomarkers of the cannabinoid neurotransmission system, and executive functioning in humans. The aim of the present study was to explore the association between circulating levels of plasma endocannabinoids N-arachidonoylethanolamine (AEA) and 2-Arachidonoylglycerol (2-AG) and executive functions (decision making, response inhibition and cognit…

Empagliflozin in heart failure with preserved ejection fraction: decoding its molecular mechanism of action using artificial intelligence

2021

Abstract   Rationale The use of sodium-glucose co-transporter 2 inhibitors (SGLT2i) to treat heart failure with preserved ejection fraction (HFpEF) is under investigation in ongoing clinical trials, but the exact mechanism of action is unclear. Here we aimed to use artificial intelligence (AI) to characterize the mechanism of action of empagliflozin in HFpEF at the molecular level. Methods We retrieved information regarding HFpEF pathophysiological motifs and differentially expressed genes/proteins, together with empagliflozin target information and bioflags, from specialized publicly available databases. Artificial neural networks and deep learning AI were used to model the molecular effec…

Rôle des lipides dans la régulation du comportement alimentaire

2008

Obesity constitutes a major public health problem for the 21 st Century, with its epidemic spread worldwide, particularly in children. The overconsumption of fatty foods greatly contributes to this phenomenon. Rodents and humans display a spontaneous preference for lipid-rich foods. But why are lipids so attractive? What are the molecular mechanisms involved? The purpose of this mini review is to explore few basic questions raised by recent data providing evidences on the relationships between dietary lipids and feeding behavior.

A Novel Pathophysiological Mechanism Contributing to Trigeminal Neuralgia

2016

Trigeminal neuralgia (TN) is a form of neuropathic pain that affects the fifth cranial nerve, the most widely distributed nerve in the head. Although TN has been associated with a variety of pathological conditions, neurovascular compression on the trigeminal nerve, as it exits the brain stem, is the most frequent reported cause. This compression provides a progressive demyelination of the nerve and a subsequent aberrant neural transmission. Although several studies have clarified some physiopathological mechanisms underlying TN, the molecular basis remains vague. Very recently the substitution of methionine 136 by valine (MET126Val) in sodium channel Nav1.6 in a case study of typical TN ha…