A Retrospective Study of the Effect of Spinopelvic Parameters on Fatty Infiltration in Paraspinal Muscles in Patients With Lumbar Spondylolisthesis.

Objective: The effect on fat infiltration (FI) of paraspinal muscles in degenerative lumbar spinal diseases has been demonstrated except for spinopelvic parameters. The present study is to identify the effect of spinopelvic parameters on FI of paraspinal muscle (PSM) and psoas major muscle (PMM) in patients with degenerative lumbar spondylolisthesis.

Methods: A single-center, retrospective cross-sectional study of 160 patients with degenerative lumbar spondylolisthesis (DLS) and lumbar stenosis (LSS) who had lateral full-spine x-ray and lumbar spine magnetic resonance imaging was conducted.

Disc degeneration contributes to the denser bone in the subendplate but not in the vertebral body in patients with lumbar spinal stenosis or disc herniation.

Background Context: It is commonly believed that decreased bone quality would lead to endplate degeneration and arthritic changes in the facet joints, and thus accelerated disc degeneration (DD). However, some more detailed studies of vertebral bone structure have found that bone mineral density (BMD) in the vertebral body is increased rather than decreased in moderate or greater disc degeneration. The relationship between BMD and DD still needs further study.

Cloud 3D-QSAR: a web tool for the development of quantitative structure-activity relationship models in drug discovery.

Effective drug discovery contributes to the treatment of numerous diseases but is limited by high costs and long cycles. The Quantitative Structure-Activity Relationship (QSAR) method was introduced to evaluate the activity of a large number of compounds virtually, reducing the time and labor costs required for chemical synthesis and experimental determination. Hence, this method increases the efficiency of drug discovery.

HerbiPAD: a free web platform to comprehensively analyze constitutive property and herbicide-likeness to estimate chemical bioavailability.

Background: Herbicides, as efficient weed control measures, play a crucial role in ensuring food security. The emergence of herbicide-resistant weeds has negatively affected food security and promoted the demand for new and improved herbicides. The balance between bioavailability and the potency of a compound is one of the most pressing challenges in the development of novel ideal herbicides.

Graph attention convolutional neural network model for chemical poisoning of honey bees' prediction.

The impact of pesticides on insect pollinators has caused worldwide concern. Both global bee decline and stopping the use of pesticides may have serious consequences for food security. Automated and accurate prediction of chemical poisoning of honey bees is a challenging task owing to a lack of understanding of chemical toxicity and introspection.

Molecular Determinants Elucidate the Selectivity in Abscisic Acid Receptor and HAB1 Protein Interactions.

The abscisic acid (ABA), as a pivotal plant hormone, plays a key role in controlling the life cycle and adapting to the environmental stresses. The receptors of ABA are the Pyrabactin resistance/Pyrabactin resistance-like/regulatory component of ABA receptors (PYR/PYL/RCAR, PYLs for simplicity), which regulate the protein phosphatase 2Cs (PP2Cs) in the signal pathway. As an important ABA-mimicking ligand, Pyrabactin shows the activation function to parts of members of PYLs, such as PYR1 and PYL1.

ACID: a free tool for drug repurposing using consensus inverse docking strategy.

Drug repurposing offers a promising alternative to dramatically shorten the process of traditional de novo development of a drug. These efforts leverage the fact that a single molecule can act on multiple targets and could be beneficial to indications where the additional targets are relevant. Hence, extensive research efforts have been directed toward developing drug based computational approaches.

A drug-likeness toolbox facilitates ADMET study in drug discovery.

Undesirable pharmacokinetic (PK) properties or unacceptable toxicity are the main causes of the failure of drug candidates at the clinical trial stage. Since the concept of drug-likeness was first proposed, it has become an important consideration in the selection of compounds with desirable bioavailability during the early phases of drug discovery. Over the past decade, online resources have effectively facilitated drug-likeness studies in an economical and time-efficient manner.

InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules.

The concept of insecticide-likeness is valuable to select more promising lead candidates during the early stages of drug discovery. We analyzed the physicochemical properties of commercial insecticides and optimized available drug-likeness scoring functions to quantitatively evaluate the insecticidal-like potential of compounds. An interactive platform named Insecticide Physicochemical-properties Analysis Database (InsectiPAD) was developed, which covers 495 approved insecticides and over 22 200 related physicochemical properties.

AIMMS suite: a web server dedicated for prediction of drug resistance on protein mutation.

Drug resistance is one of the most intractable issues for successful treatment in current clinical practice. Although many mutations contributing to drug resistance have been identified, the relationship between the mutations and the related pharmacological profile of drug candidates has yet to be fully elucidated, which is valuable both for the molecular dissection of drug resistance mechanisms and for suggestion of promising treatment strategies to counter resistant. Hence, effective prediction approach for estimating the sensitivity of mutations to agents is a new opportunity that counters drug resistance and creates a high interest in pharmaceutical research.

An efficient synthesis and antifungal evaluation of natural product streptochlorin and its analogues.

Streptochlorin, a small indole alkaloid isolated from marine Streptomyces sp., exhibits a wide range of potent biological activities. An efficient and economic synthetic protocol for streptochlorin has been developed and validated, 4 steps from indole in a total yield of 45%, and further applied for the synthesis of its analogues.

Synthesis and antifungal activity of novel indole-replaced streptochlorin analogues.

Based on examples of the successful applications in drug discovery of bioisosterism, a series of streptochlorin analogues in which indole has been replaced by other heterocycles has been designed and synthesized, as a continuation of our studies aimed at the discovery of novel streptochlorin analogues with improved antifungal activity. Biological testing showed that most of the indole-replaced streptochlorin analogues were inactive, though compound 6f had a broad spectrum of antifungal activity with significant activity against Alternaria solani. The SAR study demonstrated that indole ring is an essential moiety for the antifungal activity of streptochlorin analogues, promoting the idea of indole ring as a framework that might be exploited in the future.

[Relationship between brainstem auditory evoked potential and serum neuron-specific enolase in neonates with asphyxia].

Objective: To study the correlation between brainstem auditory evoked potential (BAEP) and serum neuron-specific enolase (NSE) in neonates with asphyxia and explore the role of NSE in the evaluation of hearing impairment following asphyxia.

Methods: Fifty-two term neonates with asphyxia, including 38 cases of simple asphyxia (mild: 23 cases; severe: 15 cases) and 14 cases of asphyxia complicated by hypoxic-ischemic encephalopathy (HIE), were enrolled. In the double-blind trial, BAEP and NSE were simultaneously detected 7 days after birth.

[Etiology and high risk factors of neonatal ventilator-associated pneumonia].

Objective: Ventilator-associated pneumonia (VAP) is a common nosocomial infection and is responsible for a very high mortality in neonatal intensive care unit (NICU) patients. This study was designed to investigate the etiology and high risk factors of neonatal VAP.

Methods: The clinical data of 106 critical neonates who were treated with mechanical ventilator between 2003 and 2005 were studied retrospectively.