New lignans from .

A new lignan phyllanins A () and a lignan phyllanins B () for which the absolute configuration was determined for the first time, along with four known lignans (-) were isolated from the branch and leaf extracts of . Their planar structures were mainly determined by a combination of 1D and 2D NMR, HRESIMS spectral analyses, and the absolute configurations of the compounds and were established by DFT GIAO C NMR and electronic circular dichroism (ECD) calculations. In addition, all these six lignans were firstly tested for the antibacterial activities against MRSA, , , and .

Sesquiterpenes and α-pyrones from an endophytic fungus Xylaria curta YSJ-5.

Chemical investigation of the culture extract of an endophyte Xylaria curta YSJ-5 from Alpinia zerumbet (Pers.) Burtt. et Smith resulted in the isolation of eight previously undescribed compounds including five eremophilane sesquiterpenes xylarcurenes A-E, one norsesquiterpene xylarcurene F, and two α-pyrone derivatives xylarpyrones A-B together with eight known related derivatives.

A Very Deep Graph Convolutional Network for C NMR Chemical Shift Calculations with Density Functional Theory Level Performance for Structure Assignment.

Nuclear magnetic resonance (NMR) chemical shift calculations are powerful tools for structure elucidation and have been extensively employed in both natural product and synthetic chemistry. However, density functional theory (DFT) NMR chemical shift calculations are usually time-consuming, while fast data-driven methods often lack reliability, making it challenging to apply them to computationally intensive tasks with a high requirement on quality. Herein, we have constructed a 54-layer-deep graph convolutional network for C NMR chemical shift calculations, which achieved high accuracy with low time-cost and performed competitively with DFT NMR chemical shift calculations on structure assignment benchmarks.

Chemical Constituents and Bioactivities of the Plant-Derived Fungus .

A new bergamotane sesquiterpenoid, named xylariterpenoid H (), along with fourteen known compounds (-), were isolated from the crude extract of , an endophytic fungus isolated from L. Their structures were elucidated mainly by extensive analyses of NMR and MS spectroscopic data. In addition, the screening results of antibacterial and cytotoxic activities of compounds - showed that compound displayed antibacterial activities against and MRSA (methicillin-resistant ) with an MIC value of 3.

Ochrolines A-C, three new indole diketopiperazines from cultures of endophytic fungi Bionectria ochroleuca SLJB-2.

Three new indole diketopiperazines, ochrolines A-C (1-3), along with three known compounds (4-6), were isolated and identified from the EtOAc extract of the solid fermentation of Bionectria ochroleuca SLJB-2. Notably, compound 1 featured a natural rarely-occurring caged skeleton with a 6/5/6/7 heterotetracyclic bridged ring system. The structures including absolute configurations of 1-3 were fully accomplished by extensive spectroscopic analyses, DFT GIAO C NMR and electronic circular dichroism (ECD) calculations.

Koninginins X-Z, Three New Polyketides from SC-5.

Koninginins X-Z (-), three novel polyketides, were isolated from the solid fermentation of the endophytic fungus SC-5. Their structures, including the absolute configurations, were comprehensively characterized by a combination of NMR spectroscopic methods, HRESIMS, C NMR, DFT GIAO C NMR, and electronic circular dichroism calculations as well as single crystal X-ray diffraction. In addition, all the compounds were evaluated for antifungal activity against .

Three new metabolites from the endophyte T2-10.

One new cyclopeptide, cyclo-(-Trp--Phe--Phe) (), one new 2-pyridone derivative, fusarone A (), and one new natural indole derivative, ethyl 3-indoleacetate (), along with six known compounds were isolated from the endophytic fungus T2-10. The planar structures of three new compounds were identified by spectral methods including 1D and 2D NMR techniques, and the absolute configuration of compound was elucidated by Marfey-MS method. In addition, all compounds were evaluated for their cytotoxic and antibacterial activities .

Validity and reliability of the physical activity and social support scale among Chinese established adults.

Social support is a crucial factor that can facilitate regular engagement in physical activity. To assess the influence of social factors on the level of regular physical activity, the Physical Activity and Social Support Scale (PASSS) has been developed. However, the PASSS has yet to be validated in a Chinese sample of established adults.

Two new secondary metabolites isolated from the fungus Penicillium virgatum T49-A.

The extensively chemical investigation of the EtOAc extract of the soil fungus Penicillium virgatum T49-A has successfully led to the isolation of two undescribed secondary metabolites penivirtone A (1) and peniviramide B (2) together with six known compounds. Their chemical structures including the absolute configurations of the two new compounds were comprehensively established by extensive analyses of NMR and HRESIMS spectra as well as ECD powered by theoretical calculations. Moreover, the cytotoxic and antibacterial activities of compounds 1-2 were also evaluated, whereas the two novel compounds showed no notable cytotoxic and antibacterial activities.

Design, synthesis and evaluation of nitric oxide releasing derivatives of 2,4-diaminopyrimidine as novel FAK inhibitors for intervention of metastatic triple-negative breast cancer.

To search for novel medicines for intervention of triple-negative breast cancer (TNBC), a series of phenylsulfonyl furoxan-based 2,4-diaminopyrimidine derivatives (8a-t) were designed and synthesized based on blocking FAK-mediated signaling pathways through both kinase-dependent and -independent manners. The most active compound 8f not only significantly inhibited FAK kinase activity (IC = 27.44 nM), displayed potent inhibitory effects on the proliferation (IC = 0.

Contextual Features and Information Bottleneck-Based Multi-Input Network for Breast Cancer Classification from Contrast-Enhanced Spectral Mammography.

In computer-aided diagnosis methods for breast cancer, deep learning has been shown to be an effective method to distinguish whether lesions are present in tissues. However, traditional methods only classify masses as benign or malignant, according to their presence or absence, without considering the contextual features between them and their adjacent tissues. Furthermore, for contrast-enhanced spectral mammography, the existing studies have only performed feature extraction on a single image per breast.

Porric acid E, a natural compound from Rhytidhysteron sp. BZM-9, suppresses colorectal cancer growth via an autophagy-dependent pathway.

Colorectal cancer (CRC) is one of the major killer diseases worldwide, and more effective therapeutic compounds for CRC treatment are urgently needed. Although bioactive natural products derived from endophytic fungi have been extensively employed as antibiotics and anticancer agents, little is known about the effect of Rhytidhysteron sp. BZM-9 (an endophytic fungus)-derived compounds on CRC.

Five new secondary metabolites from an endophytic fungus sp. SZSJ-7B.

Two previously undescribed lactones, phomolides A and B ( and ), and three new sesquiterpenoids, phomenes A-C (-), together with one known compound, colletotricholide A (), were isolated from the endophytic fungus sp. SZSJ-7B. Their chemical structures, including the absolute configurations, were comprehensively established by extensive analyses of NMR, high-resolution electrospray ionization mass spectrometry, electronic circular dichroism powered by theoretical calculations, and X-ray diffractions.

Two new chromone derivatives from the rhizosphere soil fungus .

Two new chromone derivatives ( and ), and two known compounds ( and ) were isolated from the rhizosphere soil fungus . Their planar structures and absolute configurations were determined by extensive spectroscopic analysis and electronic circular dichroism (ECD) calculations. Additionally, all the isolated compounds were evaluated for their antibacterial activity against , , and , but no obvious activity was observed at a concentration of 128 μg/mL.

Pseudocercones A-C, three new polyketide derivatives from the endophytic fungus sp. TSS-1.

Chemical investigation of an EtOAc extract of the endophytic fungus sp. TSS-1 led to the isolation of three new polyketide derivatives, including one benzophenon derivative (), two spirocyclic polyketides ( and ), along with four known compounds (, , and ). Their structures and the absolute configurations were characterized by means of NMR, HRESIMS, C NMR and theoretical electronic circular dichroism calculations.

Value of Artificial Neural Network Ultrasound in Improving Breast Cancer Diagnosis.

Ultrasound-guided needle biopsy based on artificial neural network, as a safe, effective, and simple preoperative pathological diagnosis technique, has been widely used in clinical practice. Ultrasound-guided needle biopsy based on artificial neural networks for suspicious breast lesions found in conventional ultrasound examinations is an effective method for preoperative diagnosis. The purpose of this article is to study the value of artificial neural network ultrasound in improving breast cancer diagnosis.

Neocucurbols A-H, Phomactin Diterpene Derivatives from the Marine-Derived Fungus FS685.

Neocucurbols A-D (-) are diterpene derivatives that possess a complex 6/6/5/5/6 polycyclic ring system with a characteristic tetrahedrofuran bridge ring skeleton. Neocucurbols E-H (-) are diterpenes that feature a 6/8/6 tricyclic ring system. Their structures were unambiguously determined by detailed spectroscopic analyses, X-ray diffractions studies, and ECD calculations.

Discovery of novel chloropyramine-cinnamic acid hybrids as potential FAK inhibitors for intervention of metastatic triple-negative breast cancer.

To search for novel focal adhesion kinase (FAK) inhibitors for intervention of metastatic triple-negative breast cancer (TNBC), a series of hybrids 7a-s from chloropyramine and cinnamic acid analogs were designed, synthesized and biologically evaluated. The most active compound 7d could potently inhibit the proliferation, invasion and migration of TNBC cells in vitro. The docking analysis of 7d was performed to elucidate its possible binding modes to focal adhesion targeting (FAT) domain of FAK scaffold.

Reassignment of the structures of pestalopyrones A-D.

Pestalopyrones A-D are four unusual tricyclic pyrone derivatives with flexible chiral structures, isolated from the endophytic fungus Pestalotiopsis neglecta S3. The full elucidation of their structures was a challenging task, and remained unsolved in the original article. Herein, the relative configurations of pestalopyrones A and pestalopyrones B were unambiguously assigned by detailed analyses on spectroscopic data and GIAO C NMR calculation method with sorted training sets (STS).

Diaportones A-C: Three New Metabolites From Endophytic Fungus BZM-15.

Phytochemical investigation of BZM-15 led to one new -butyrolactone derivative, diaportone A (), one cyclopentenone derivative, diaportone B (), and one monoterpene derivative, diaportone C (), along with six known compounds (, , and ). Their structures as well as the absolute configurations were characterized by means of NMR, HRESIMS, and ECD spectroscopy and quantum chemistry calculation, respectively. Furthermore, all compounds were evaluated for their cytotoxic activity and antibacterial activity, and compounds and displayed significant antiproliferative effects on three human cancer cell lines (SF-268, MCF-7, and HepG2) with IC values ranging from 3.

Improving the classification ability of network utilizing fusion technique in contrast-enhanced spectral mammography.

Purpose: Contrast-enhanced spectral mammography (CESM) is an effective tool for diagnosing breast cancer with the benefit of its multiple types of images. However, few models simultaneously utilize this feature in deep learning-based breast cancer classification methods. To combine multiple features of CESM and thus aid physicians in making accurate diagnoses, we propose a hybrid approach by taking advantages of both fusion and classification models.

Rhytidhylides A and B, Two New Phthalide Derivatives from the Endophytic Fungus sp. BZM-9.

Two new phthalide derivatives, rhytidhylides A () and B (), together with ten known compounds (-) were isolated from cultures of sp. BZM-9, an endophyte isolated from the leaves of . Their structures were identified by an extensive analysis of NMR, HRESIMS, ECD, and through comparison with data reported in the literature.