Background: Drug‒drug interactions (DDIs) are reactions between two or more drugs, i.e., possible situations that occur when two or more drugs are used simultaneously. DDIs act as an important link in both drug development and clinical treatment. Since it is not possible to study the interactions of such a large number of drugs using experimental means, a computer-based deep learning solution is always worth investigating. We propose a deep learning-based model that uses twin convolutional neural networks to learn representations from multimodal drug data and to make predictions about the possible types of drug effects. Results: In this paper, we propose a novel convolutional neural network algorithm using a Siamese network architecture called CNN-Siam. CNN-Siam uses a convolutional neural network (CNN) as a backbone network in the form of a twin network architecture to learn the feature representation of drug pairs from multimodal data of drugs (including chemical substructures, targets and enzymes). Moreover, this network is used to predict the types of drug interactions with the best optimization algorithms available (RAdam and LookAhead). The experimental data show that the CNN-Siam achieves an area under the precision-recall (AUPR) curve score of 0.96 on the benchmark dataset and a correct rate of 92%. These results are significant improvements compared to the state-of-the-art method (from 86 to 92%) and demonstrate the robustness of the CNN-Siam and the superiority of the new optimization algorithm through ablation experiments. Conclusion: The experimental results show that our multimodal siamese convolutional neural network can accurately predict DDIs, and the Siamese network architecture is able to learn the feature representation of drug pairs better than individual networks. CNN-Siam outperforms other state-of-the-art algorithms with the combination of data enhancement and better optimizers. But at the same time, CNN-Siam has some drawbacks, longer training time, generalization needs to be improved, and poorer classification results on some classes.

Mobile and tablet apps, ubiquitous and pervasive computing, wearable computing and domotics for health.

Background: An increasing number of studies indicate that adrenergic signaling plays a fundamental role in tumor progression and metastasis induced by chronic stress. However, despite the growing attention, an understanding of the mechanisms linking chronic stress and cancer is still insufficient. Methods: Western blot analysis and transmission electron microscopy (TEM) were used to observe the changes in autophagy level in a breast cancer cell line (MCF-7) after epinephrine treatment. Non-targeted metabolomics was also used to detect MCF-7 metabolites after epinephrine treatment. The xenograft model was used to detect the level of autophagy after epinephrine intervention. Results: The results showed that epinephrine treatment reduced the autophagy level of breast cancer cells. Epinephrine changed the level of phosphatidylethanolamine (PE) in breast cancer cells as detected by non-targeted metabolomics. Epinephrine also changed autophagy in breast cancer cells by decreasing the level of PE in cells. When autophagy decreased, the invasion and migration of breast cancer cells increased in vitro, and the progression of breast cancer accelerated in vivo. Conclusions: These findings suggest that stress-related hormones affect the tumor progression of breast cancer. Therefore, strengthening the emotional management strategies of patients during the process of antitumor treatment as a supplement to the existing treatments may be beneficial.

Gastric cancer represents a significant public health challenge, necessitating advancements in early diagnostic methodologies. This investigation employed attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy to conduct a multivariate analysis of human serum. The study encompassed the examination of blood samples from 96 individuals diagnosed with gastric cancer and 96 healthy volunteers. Principal component analysis (PCA) was utilized to interpret the infrared spectral data of the serum samples. Specific spectral bands exhibiting intensity variations between the two groups were identified. The infrared spectral ranges of 3500 ~ 3000 cm⁻¹, 1700 ~ 1600 cm⁻¹, and 1090 ~ 1070 cm⁻¹ demonstrated significant diagnostic value for gastric cancer, likely attributable to differences in protein conformation and nucleic acids. By employing machine learning algorithms to differentiate between gastric cancer patients (n = 96) and healthy controls (n = 96), we achieved a sensitivity of up to 89.7% and a specificity of 87.2%. Receiver operating characteristic (ROC) analysis yielded an area under the curve (AUC) of 0.901. These findings underscore the potential of our serum-based ATR-FTIR spectroscopy examination method as a straightforward, minimally invasive, and reliable diagnostic test for the detection of gastric cancer.

Homology modeling and molecular docking simulation of martentoxin as a specific inhibitor of the BK channel Chao Yang, Zihao Yang, Kuiyuan Tong, Jiawei Wang, Wanli Yang, Ruihua Yu, Feng Jiang, Yonghua Ji

Lung cancer is one of the most prevalent and lethal malignant tumors worldwide. Currently, clinical diagnosis primarily relies on chest X-ray examinations, histopathological analysis, and the detection of tumor markers in blood. However, each of these methods has inherent limitations. The current study aims to explore novel diagnostic approaches for lung cancer by employing attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy in conjunction with multiple machine learning models. Fourier transform infrared spectroscopy can detect subtle differences in the material structures that reflect the carcinogenic process between lung cancer tissues and normal tissues. By applying principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) to analyze infrared spectral data, these subtle differences can be amplified. The study revealed that the combination of spectral bands within the 3500-3000 cm^-1 and 1600-1500 cm^-1 ranges is particularly significant for differentiating between the two groups. Three classification models-Support Vector Machine (SVM), k-Nearest Neighbor (kNN), and Linear Discriminant Analysis (LDA)-were constructed for spectral analysis of various band combinations. The results indicated that in detecting lung cancer samples, the combination of the 3500-3000 cm^-1 and 1600-1500 cm^-1 bands offers significant advantages. The analysis of the receiver operating characteristic (ROC) curve demonstrated that the area under the curve (AUC) exceeded 0.95 for all models, with the LDA model achieving an accuracy rate of 99.4% in identifying lung cancer patients compared to healthy individuals. The findings suggest that the integration of ATR-FTIR spectroscopy with multiple machine learning models represents a promising auxiliary diagnostic method for clinical lung cancer diagnosis, enabling detection at the molecular level.