Functional Hops

Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievements of admetSAR and its successor, admetSAR2.0, this paper introduced the new version of the series, admetSAR3.0, as a comprehensive platform for chemical ADMET assessment, including search, prediction and optimization modules. In the search module, admetSAR3.0 hosted over 370 000 high-quality experimental ADMET data for 104 652 unique compounds, and supplemented chemical structure similarity search function to facilitate read-across...

STING is an innate immune sensor that traffics across many cellular compartments to carry out its function of detecting cyclic di-nucleotides and triggering defense processes. Mutations in factors that regulate this process are often linked to STING-dependent human inflammatory disorders. To systematically identify factors involved in STING trafficking, we performed a genome-wide optical pooled screen and examined the impact of genetic perturbations on intracellular STING localization. Based on subcellular imaging of STING protein and trafficking markers in 45 million cells perturbed with sgRNAs, we defined 464 clusters of gene perturbations with similar cellular phenotypes...

Colorectal cancer (CRC), a widespread malignancy, is closely associated with tumor microenvironmental hydrogen peroxide (H2 O2 ) levels. Some clinical trials targeting H2 O2 for cancer treatment have revealed its paradoxical role as a promoter of cancer progression. Investigating the dynamics of cancer cell H2 O2 eustress at the single-cell level is crucial. In this study, non-contact hopping probe mode scanning ion conductance microscopy (HPICM) with high-sensitive Pt-functionalized nanoelectrodes was employed to measure dynamic extracellular to intracellular H2 O2 gradients in individual colorectal cancer Caco-2 cells...

OBJECTIVE: Assess inter- and intra-rater reliability of the Qualitative Analysis of Single Leg Squat (QASLS) during a single-leg triple hop landing in subjects following anterior cruciate ligament reconstruction (ACLR). Explore if differences in reliability existed between novice and experienced clinicians. Determine if QASLS scores differed between the surgical and nonsurgical limbs. DESIGN: Repeated Measures. PARTICIPANTS: 20 subjects ≥6 months post-ACLR...

Ulcerative colitis (UC) is a severe hazard to human health. Since pathogenesis of UC is still unclear, current therapy for UC treatment is far from optimal. Isoxanthohumol (IXN), a prenylflavonoid from hops and beer, possesses anti-microbial, anti-oxidant, anti-inflammatory, and anti-angiogenic properties. However, the potential effects of IXN on the alleviation of colitis and the action of the mechanism is rarely studied. Here, we found that administration of IXN (60 mg/kg/day, gavage) significantly attenuated dextran sodium sulfate (DSS)-induced colitis, evidenced by reduced DAI scores and histological improvements, as well as suppressed the pro-inflammatory Th17/Th1 cells but promoted the anti-inflammatory Treg cells...

Understanding charge transfer processes is essential to estimate the performance of organic photovoltaic technologies. Although experimental production is on the rise, predictability strongly relies on theoretical modeling, which is limited to the size of semiconductors. As a computationally favorable approach, we benchmarked the long-range corrected (LC) time-dependent (TD) formulation of the semi-empirical density functional-based tight-binding method (DFTB) for three polycyclic aromatic hydrocarbons (PAHs) and studied the DTP-IC-4Ph molecule, a PAH-based non-fullerene electron acceptor (NFA) with an A-D-A backbone structure...

Sti1/Hop, a stress-induced co-chaperone protein, serves as a crucial link between Hsp70 and Hsp90 during cellular stress responses. Despite its importance in stress defense mechanisms, the biological role of Sti1 in Verticillium dahliae, a destructive fungal pathogen, remains largely unexplored. This study focused on identifying and characterizing Sti1 homologues in V. dahliae by comparing them to those found in Saccharomyces cerevisiae . The results indicated that the VdSti1-deficient mutant displayed increased sensitivity to drugs targeting the ergosterol synthesis pathway, leading to a notable inhibition of ergosterol biosynthesis...

The photochromic behavior of the fulgide molecule relies on ring-closure and ring-opening processes involving conical intersections during excited state transformation between isomers. The precise location and topography of these conical intersections significantly shape the decay process and fluorescence phenomena inherent to the molecule. This work combines electronic structure theory calculations using the density functional theory and wavefunction methods, as well as surface hopping simulation to analyze the photochemical behavior of an experimentally synthesized fulgide molecule, (E)-p-methylacetophenylisopropylidenesuccinic anhydride (1E)...

We derive unexpected first-passage properties for nearest-neighbor hopping on finite intervals with disordered hopping rates, including (a) a highly variable spatial dependence of the first-passage time, (b) huge disparities in first-passage times for different realizations of hopping rates, (c) significant discrepancies between the first moment and the square root of the second moment of the first-passage time, and (d) bimodal first-passage time distributions. Our approach relies on the backward equation, in conjunction with probability generating functions, to obtain all moments, as well as the distribution of first-passage times...

This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n → 3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of computational chemistry against unseen experimental data. Decoherence-corrected fewest-switches surface hopping was used to simulate nonadiabatic dynamics with full and approximated nonadiabatic couplings. Several simulation sets were computed with different electronic structure methods, including a multiconfigurational wavefunction [multiconfigurational self-consistent field (MCSCF)] specially built to describe dissociative channels, multireference semiempirical approach, time-dependent density functional theory, algebraic diagrammatic construction, and coupled cluster...

Two-dimensional graphitic carbon nitride (GCN) is a popular metal-free polymer for sustainable energy applications due to its unique structure and semiconductor properties. Dopants and defects are used to tune GCN, and dual defect modified GCN exhibits superior properties and enhanced photocatalytic efficiency in comparison to pristine or single defect GCN. We employ a multistep approach combining time-dependent density functional theory and nonadiabatic molecular dynamics (NAMD) with machine learning (ML) to investigate coupled structural and electronic dynamics in GCN over a nanosecond timescale, comparable to and exceeding the lifetimes of photo-generated charge carriers and photocatalytic events...

The development of membranes with rapid and selective ionic transport is imperative for diverse electrochemical energy conversion and storage systems, including fuel cells and flow batteries. However, the practical application of membranes is significantly hindered by their limited conductivity and stability under strong alkaline conditions. Herein, a unique composite membrane decorated with functional Cu2+ cross-linked chitosan (Cts-Cu-M) is reported and their high hydroxide ion conductivity and stability in alkaline flow batteries are demonstrated...

BACKGROUND: Rehabilitation after anterior cruciate ligament ACL reconstruction (ACLR) is crucial for safe return to play (RTP) and reducing the chances of a reinjury. Yet, there is no consensus on the ideal functional tests to assess rehabilitation progress in soccer players after ACLR. PURPOSE: The primary objective was to highlight the existing gap in the literature concerning the most effective standardized rehabilitation protocols and testing for facilitating successful RTP among soccer players...

OBJECTIVES: Functional testing (FT) commonly used to evaluate dynamic knee function and provide objective information about how well a patient has progressed in rehabilitation following an anterior cruciate ligament (ACL) reconstruction. The purpose of the study was to determine whether a functional test could be used as an assessment tool for return to activity following isolated meniscus repair. METHODS: The results of FT completed between 80-150 days post-operation (representing 4-months post-operative) in isolated meniscal repair patients were analyzed for the involved limb, uninvolved limb, and limb symmetry index (LSI)...

OBJECTIVE: The results of surgical versus conservative treatment of acute Achilles tendon ruptures are still controversial. The objective of this study was to compare surgical and conservative treatment at a minimum follow-up of 1 year in terms of the complications, functional outcomes and clinical results. HYPOTHESES: There is no difference in the complications, clinical results and functional outcomes between the two treatment groups. There is no difference in the occurrence of complications or the clinical results due to the immobilization or rehabilitation protocols...

Portal vein embolization with stem cell augmentation (PVESA) is an emerging approach for enhancing the growth of the liver segment that will remain after surgery (i.e., future liver remnant, FLR) in patients with liver cancer. Conventional portal vein embolization (PVE) aims to induce preoperative FLR growth, but it has a risk of failure in patients with underlying liver dysfunction and comorbid illnesses. PVESA combines PVE with stem cell therapy to potentially improve FLR size and function more effectively and efficiently...

The use of privileged scaffolds as a starting point for the construction of libraries of bioactive compounds is a widely used strategy in drug discovery and development. Scaffold decoration, morphing and hopping are additional techniques that enable the modification of the chosen privileged framework and better explore the chemical space around it. In this study, two series of highly functionalized pyrimidine and pyridine derivatives were synthesized using a scaffold morphing approach consisting of triazine compounds obtained previously as antiviral agents...

The calorie and taste choices of food have been shown to be related to the external environment, including music. Previous studies have mostly focused on manipulating basic auditory parameters, with few scholars exploring the impact of complex musical parameters on food selection. This study explored the effects of different kinds of music (classical, rock, jazz, and hip-hop) on food liking based on the calories (high and low) and taste (sweet and salty) using event-related potentials (ERPs). Twenty-four participants (8 males, 16 females) were recruited from Southwest University, China to participate in the food liking task using a Likert seven-point rating and simultaneously recording EEG signals (N2, P2, N3, and LPC)...

The timely delivery of critical messages in real-time environments is an increasing requirement for industrial Internet of Things (IIoT) networks. Similar to wired time-sensitive networking (TSN) techniques, which bifurcate traffic flows based on priority, the proposed wireless method aims to ensure that critical traffic arrives rapidly across multiple hops to enable numerous IIoT use cases. IIoT architectures are migrating toward wirelessly connected edges, creating a desire to extend TSN-like functionality to a wireless format...

Traveling waves of neural activity emerge in cortical networks both spontaneously and in response to stimuli. The spatiotemporal structure of waves can indicate the information they encode and the physiological processes that sustain them. Here, we investigate the stimulus-response relationships of traveling waves emerging in adaptive neural fields as a model of visual motion processing. Neural field equations model the activity of cortical tissue as a continuum excitable medium, and adaptive processes provide negative feedback, generating localized activity patterns...