Computational study of novel natural inhibitors targeting Kirsten rat sarcoma viral oncogene homolog G12C.

Lung adenocarcinoma is one of the most aggressive and rapidly fatal types of malignant lung tumor. Molecular docking and virtual screening were effectively and systematically used to identify specific targets in malignant tumors and screen potential drugs. Here, we screen perfect leading compounds from a medicate library (ZINC15 database) and analyze their properties (conveyance, absorption, metabolism, excretion, and harmless forecasts) with potential inhibition of Kirsten Rat Sarcoma Viral Oncogene Homolog (KRAS) G12C.

Identification of key pathways and genes in vestibular schwannoma using bioinformatics analysis.

The aim of the present study is to identify novel promising marks and targets of diagnosis, therapy and prognosis for patients with vestibular schwannoma at the molecular level. The gene expression profiles of GSE54934, GSE39645 and GSE56597 datasets were obtained respectively from the Gene Expression Omnibus database. The differentially expressed genes (DEGs) were identified by comparing between gene expression profiles of the vestibular schwannoma tissues and normal tissues.

Computational study on novel natural inhibitors targeting c-MET.

This study was designed to select ideal lead compounds and preclinical drug candidates http://dict.youdao.com/w/eng/preclinical_drug_candidate/javascript:void (0); with inhibitory effect on c-MET from the drug library (ZINC database).

An effective analytical droplet digital PCR approach for identification and quantification of fur-bearing animal meat in raw and processed food.

Available nuclear gene sequences for meat detection are still rare and little applicability in the investigation of new types of meat adulteration such as fox, mink and raccoon dog was performed. In the present work, we developed a reliable qualitative and quantitative detection method for fur-bearing animal meat based on droplet digital PCR (ddPCR). Three sets of primers and probes targeted nuclear genes for fox, mink and raccoon dog were designed for ddPCR system; In addition, turkey was selected as internal reference to transform the copy numbers to the fraction of target species.

Computational study on natural compounds inhibitor of c-Myc.

To screen and identify ideal leading compounds from a drug library (ZINC15 database) with potential inhibition effect against c-Myc to contribute to medication design and development.A series of computer-aided virtual screening techniques were performed to identify potential inhibitors of c-Myc. LibDock from the software Discovery Studio was used to do a structure-based screening after ADME (absorption, distribution, metabolism, excretion) and toxicity prediction.

Computational study of novel natural inhibitors targeting aminopeptidase N(CD13).

Objectives: To screen and identify ideal leading compounds from a drug library (ZINC15 database) with potential inhibition of aminopeptidase N(CD13) to contribute to medication design and development.

Results: Two novel natural compounds, ZINC000000895551 and ZINC000014820583, from the ZINC15 database were found to have a higher binding affinity and more favorable interaction energy binding with CD13 with less rodent carcinogenicity, Ames mutagenicity, and non-inhibition with cytochrome P-450 2D6. Molecular dynamics simulation analysis suggested that the 2 complexes, ZINC000000895551-CD13 and ZINC000014820583-CD13, have favorable potential energy, and exist stably in the natural circumstances.

Cold-inducible expression of an Arabidopsis thaliana AP2 transcription factor gene, AtCRAP2, promotes flowering under unsuitable low-temperatures in chrysanthemum.

Flowering time is regulated by biotic and abiotic stresses and affected by the ambient temperature. For chrysanthemum, a low ambient growth temperature can cause a flowering delay, which limits the annual commercial production. Therefore, it is important to improve the low-temperature flowering capability of chrysanthemum through genetic modifications.

Selected by gene co-expression network and molecular docking analyses, ENMD-2076 is highly effective in glioblastoma-bearing rats.

Background: Glioblastoma is the most common type of malignant brain tumor. Bioinformatics technology and structure biology were effectively and systematically used to identify specific targets in malignant tumors and screen potential drugs.

Results: GBM patients have higher AURKA and KDR mRNA expression compared with normal samples.

Verification and applicability of endogenous reference genes for quantifying GM rice by digital PCR.

To standardize the rice-specific quantification methods, the criteria of six genes of rice (gos9, PLD, SPS, RBE4, ppi-PPF and oriazain) were compared and evaluated by ddPCR. The results revealed that SPS, RBE4 and ppi-PPF were single copy genes per haploid genome and species specificity and stable among different rice cultivars, by employing Lectin gene of soybean as internal reference gene. The established ddPCR systems were precise and reliable with an absolute LOQ of 10-20 copies/reaction.

Aptamer-based fluorometric determination of Salmonella Typhimurium using Fe3O4 magnetic separation and CdTe quantum dots.

Based on the high sensitivity and stable fluorescence of CdTe quantum dots (QDs) in conjunction with a specific DNA aptamer, the authors describe an aptamer-based fluorescence assay for the determination of Salmonella Typhimurium. The fluorescence detection and quantification of S. Typhimurium is based on a magnetic separation system, a combination of aptamer-coated Fe3O4 magnetic particles (Apt-MNPs) and QD-labeled ssDNA2 (complementary strand of the aptamer).

A simple, highly sensitive colorimetric immunosensor for the detection of alternariol monomethyl ether in fruit by non-aggregated gold nanoparticles.

Alternariol monomethyl ether (AME) is one of the major Alternaria mycotoxins present in a wide range of fruits, vegetables, grains, and their products, and possesses the properties of mutagenicity and carcinogenicity. In this study, a simple, rapid, and highly sensitive colorimetric immunosensor based on magnetic nanoparticles (MNPs) was firstly developed for the detection of AME in fruit by nonaggregated gold nanoparticles (GNPs). AME-BSA-FeO MNP conjugates and free AME molecules in samples competitively bind with monoclonal antibody (mAb)-GNP conjugates.

A digital PCR method for identifying and quantifying adulteration of meat species in raw and processed food.

Meat adulteration is a worldwide concern. In this paper, a new droplet digital PCR (ddPCR) method was developed for the quantitative determination of the presence of chicken in sheep and goat meat products. Meanwhile, a constant (multiplication factor) was introduced to transform the ratio of copy numbers to the proportion of meats.