Insights into pupal development of Bactrocera dorsalis: factors influencing eclosion.

In the life cycle of the oriental fruit fly where larvae reside within fruits and adults exhibit high activity, the pupal stage occurs in the soil, closely tied to agricultural soil management. This study investigates the impact of four variables (body orientation, burial depth, soil particle size, and pH) on Bactrocera dorsalis' physiological preferences, eclosion rates, and pupal stage duration. Notably, body orientation, burial depth, soil texture (particle size), and pH affect eclosion rates.

Signal-to-noise of linear and volume measures of left ventricular and left atrial size.

Background: Serial echocardiographic assessments are common in clinical cardiology, e.g., for timing of intervention in mitral and aortic regurgitation.

Design and Screening of New Lead Compounds for Autism Based on QSAR Model and Molecular Docking Studies.

The purpose of the present study aims to develop a satisfactory model for predicting pro-social and pro-cognitive effects on azinesulfonamides of cyclic amine derivatives as potential antipsychotics. The three dimensional-quantitative structure affinity relationship (3D-QSAR) study was performed on a series of azinesulfonamides of cyclic amine derivative using comparative molecular similarity indices analysis (CoMSIA). The best statistical model of CoMSIA q2, r2, SEE and F values are 0.

Network Pharmacology Integrated Molecular Docking to Reveal the Autism and Mechanism of Baohewan Heshiwei Wen Dan Tang.

Background: In recent years, the prevalence and mortality of autism spectrum disorder (ASD) have been increasing. The clinical features are different with different cases, so the treatment ways are different for each one.

Objective: Baohewan Heshiwei Wen Dan Tang (BHWDT) has been recommended for treating autistic spectrum disorder.

Identifying the potential regulators of neutrophils recruitment in hepatocellular carcinoma using bioinformatics method.

Background: Neutrophils play a crucial role in the development and progression of hepatocellular carcinoma (HCC); however, the mechanism underlying neutrophil recruitment is not fully understood. Therefore, we aimed to explore the potential genes or pathways related to neutrophil recruitment in the cancer microenvironment.

Methods: We downloaded TCGA HCC gene expression profiles, the abundance of 22 different immune cells in HCC patients, and patient survival information.

The complete mitochondrial genome of the cocoa tussock moth Walker, 1855 (Lepidoptera: Lymantriidae).

The high-throughput sequencing method was used for the first time to determined complete mitochondrial genome of . The complete mitochondrial genome was a circular molecule with 15,258 bp in full-length, including 13 protein-coding genes (PCGs), 22 transfer RNA genes (tRNAs) and 2 ribosomal RNA genes (rRNAs). The nucleotide composition of mitogenome was A: 37.

Multi-omics integrative analysis and survival risk model construction of non-small cell lung cancer based on The Cancer Genome Atlas datasets.

Lung cancer is a major cause of cancer-associated mortality worldwide. However, the association between multi-omics data and survival in lung cancer is not fully understood. The present study investigated the performance of the methylation survival risk model in multi-platform integrative molecular subtypes and aimed to identify copy number (CN) variations and mutations that are associated with survival risk.

3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues.

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although the treatment of localized androgen-dependent prostate cancer has been successful, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells.

Quantitative structure-activity relationship and molecular docking studies on designing inhibitors of the perforin.

Quantitative structure-activity relationship (QSAR) studies were performed on a series of 5-arylidene-2thioxoimidazolidin-4-ones derivatives as the inhibitors of perforin and to gain insights about the structural determinants for designing new drug molecules. The heuristic method could explore the descriptors responsible for bioactivity and gain a best linear model with R .82.

QSAR Study for Carcinogenic Potency of Aromatic Amines Based on GEP and MLPs.

A new analysis strategy was used to classify the carcinogenicity of aromatic amines. The physical-chemical parameters are closely related to the carcinogenicity of compounds. Quantitative structure activity relationship (QSAR) is a method of predicting the carcinogenicity of aromatic amine, which can reveal the relationship between carcinogenicity and physical-chemical parameters.

3D-QSAR modeling and molecular docking study on Mer kinase inhibitors of pyridine-substituted pyrimidines.

Mer kinase is a novel therapeutic target for many cancers, and overexpression of Mer receptor tyrosine kinase has been observed in several kinds of tumors. To deeply understand the structure-activity correlation of a series of pyridine/pyrimidine analogs as potent Mer inhibitors, a combined molecular docking and three-dimensional quantitative structure-activity relationship modeling was carried out. A comparative molecular similarity indices analysis model was developed based on the maximum common substructure alignment.

Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study.

In this paper, density functional theory (DFT) calculation was employed to study the adsorption of nitric oxide (NO) on the highly reactive anatase TiO2 (001) surface. For comparison, the adsorption of NO on the (101) surface was also considered. Different from the physical adsorption on the (101) surface, NO molecules are found to chemisorb on the TiO2 (001) surface.

Density functional study of organocatalytic cross-aldol reactions between two aliphatic aldehydes: insight into their functional differentiation and origins of chemo- and stereoselectivities.

The chemo-, diastereo-, and enantioselectivities in proline and axially chiral amino sulfonamide-catalyzed direct aldol reactions between two enolizable aldehydes with different electronic nature have been studied with the aid of density functional theory (DFT) method. The potential energy profiles for the enamine formation between each aliphatic aldehyde and the catalyst confirm that two subject catalysts can successfully differentiate between 3-methylbutanal as an enamine component and α-chloroaldehydes as a carbonyl component. Transition states associated with the stereochemistry-determining C-C bond-forming step with the enamine intermediate addition to the aldehyde acceptor for proline and chiral amino sulfonamide-promoted aldol reactions are reported.

Study of human dopamine sulfotransferases based on gene expression programming.

A quantitative model is developed to predict the Km of 47 human dopamine sulfotransferases by gene expression programming. Each kind of compound is represented by several calculated structural descriptors of moment of inertia A, average electrophilic reactivity index for a C atom, relative number of triple bonds, RNCG relative negative charge, HA-dependent HDSA-1, and HBCA H-bonding charged surface area. Eight fitness functions of the gene expression programming method are used to find the best nonlinear model.

Location of Si vacancies and [Ti(OSi)4] and [Ti(OSi)3OH] sites in the MFI framework: a large cluster and full ab initio study.

Titanium silicalite-1 (TS-1) is an important catalyst for selective oxidation reactions. However, the nature and structure of the active sites and the mechanistic details of the catalytic reactions over TS-1 have not been well-understood, leaving a continuous debate on the genesis of active sites on the TS-1 surface in the literature. In this work, the location of Si vacancies and [Ti(OSi)(4)] and [Ti(OSi)(3)OH] sites in the MFI (Framework Type Code of ZSM-5 (Zeolite Socony Mobile-Five)) framework has been studied using a full ab initio method with 40T clusters with a Si:Ti molar ratio of 39:1.

On the origin of the visible-light activity of titanium dioxide doped with carbonate species.

Plane-wave-based pseudopotential density functional theory (DFT) calculations are used to elucidate the origin of the high photocatalytic efficiency of carbonate-doped TiO(2). Two geometrically possible doping positions are considered, including interstitial and substitutional carbon atoms on Ti sites. From the optical absorption properties calculations, we believe that the formation of carbonates after doping with interstitial carbon atoms is crucial, whereas the contribution from the cationic doping on Ti sites is negligible.

Predicting the activity of drugs for a group of imidazopyridine anticoccidial compounds.

Gene expression programming (GEP) is a novel machine learning technique. The GEP is used to build nonlinear quantitative structure-activity relationship model for the prediction of the IC(50) for the imidazopyridine anticoccidial compounds. This model is based on descriptors which are calculated from the molecular structure.

Origins of opposite syn-anti diastereoselectivities in primary and secondary amino acid-catalyzed intermolecular aldol reactions involving unmodified alpha-hydroxyketones.

The effects of different amino acid catalysts on the stereoselectivity of the direct intermolecular aldol reactions between alpha-hydroxyketones and isobutyraldehyde or 4-nitrobenzaldehyde have been studied with the aid of density functional theory methods. The transition states of the crucial C-C bond-forming step with the enamine intermediate addition to the aldehyde for the proline and threonine-catalyzed asymmetric aldol reactions are reported. B3LYP/6-31+G** calculations provide a good explanation for the opposite syn vs anti diastereoselectivity of these two kinds of amino acid catalysts (anti-selectivity for the secondary cyclic amino acids proline, syn-selectivity for the acyclic primary amino acids like threonine).

Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione.

A quantitative model was developed to predict the depletion percentage of glutathione (DPG) compounds by gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of compounds. The GEP method produced a nonlinear and five-descriptor quantitative model with a mean error and a correlation coefficient of 10.

The fracture risk index and bone mineral density as predictors of vertebral structural failure.

Structural failure becomes increasingly likely as the load on bone approximates or exceeds the bone's ability to withstand it. The vertebral fracture risk index (FRI) expresses the risk for structural failure as a ratio of compressive stress (load per unit area) to estimated failure stress, and so should be a more sensitive and specific predictor of vertebral fracture than spine areal BMD (aBMD) or volumetric BMD (vBMD), surrogates of bone strength alone. To address this issue, we analyzed the results of a case-control study of 89 postmenopausal women with vertebral fractures and 306 controls in Melbourne, Australia, and a 10-year community-based prospective study in which 30 postmenopausal women who had incident vertebral fractures were compared with 150 controls in Lyon, France.

Structural and biomechanical basis of racial and sex differences in vertebral fragility in Chinese and Caucasians.

We conducted a cross-sectional study in 1868 healthy Chinese and Caucasian women and men aged 18 to 93 years to define the structural and biomechanical basis for racial and sex differences in vertebral body (VB) fragility. VB bone mineral content (BMC), cross-sectional area (CSA), and volumetric bone mineral density (vBMD) of the third lumbar vertebrae were measured using dual-energy X-ray absorptiometry. Using engineering principles, we calculated the load per unit CSA (stress), VB strength estimated from vBMD and the ratio of stress to strength (fracture risk index, FRI).

Varying contributions of growth and ageing to racial and sex differences in femoral neck structure and strength in old age.

The structural basis of racial and sex differences in femoral neck (FN) fragility in old age was assessed in a cross-sectional study of 829 healthy Chinese and 1181 healthy Caucasian subjects aged 18 to 93 years in Melbourne, Australia. We measured FN bone mineral density (BMD), periosteal diameter, and estimated endocortical diameter, cortical thickness, volumetric BMD (vBMD), section modulus, and buckling ratio using dual X-ray absorptiometry. Racial and sex differences in structural and strength indices were adjusted for age, bone length and body weight and were expressed in standard deviation (SD) unit.

Femoral neck fragility in women has its structural and biomechanical basis established by periosteal modeling during growth and endocortical remodeling during aging.

To gain insight into the growth- and age-related origins of bone fragility at the proximal femur, we analyzed structural and biomechanical data of the femoral neck from a study of postmenopausal women with hip fractures and their 47 premenopausal daughters. Results were expressed as standard deviations (SD) or Z-scores (mean +/- SEM) adjusted for age and weight, derived using a normal reference population of 262 premenopausal women and 370 postmenopausal women. Women with hip fractures had increased femoral neck (FN) periosteal and endocortical diameters (1.

Structural and biomechanical basis of sexual dimorphism in femoral neck fragility has its origins in growth and aging.

Unlabelled: The structural basis for sex differences in femoral neck (FN) fragility was studied in 1196 subjects and 307 patients with hip fracture. The absolute and relative patterns of modeling and remodeling on the periosteal and endocortical envelopes during growth and aging produce changes in FN geometry and structure that results in FN fragility in both sexes and sexual dimorphism in hip fracture risk in old age.

Introduction: Femoral neck (FN) fragility in old age is usually attributed to age-related bone loss, while the sex differences in hip fracture rate are attributed to less bone loss in men than in women.

Body segment lengths and arm span in healthy men and women and patients with vertebral fractures.

We studied 112 healthy men and 261 healthy women aged 18-92 years, and 34 men and 73 postmenopausal women with vertebral fractures aged 45-90 years to determine (i) whether patients with vertebral fractures have shorter stature before fracture, and (ii) whether the difference between arm span and standing or sitting height can be used to identify patients with fractures. Arm span was measured by using a calibrated extended ruler. Standing height, sitting height and leg length were measured by using a Holtain stadiometer.