ToxSTK: A multi-target toxicity assessment utilizing molecular structure and stacking ensemble learning.

Drug registration requires risk assessment of new active pharmaceutical ingredients or excipients to ensure they are safe for human health and the environment. However, traditional risk assessment is expensive and relies heavily on animal testing. Machine learning (ML) has been used as a risk assessment tool, providing less time, money, and involved animals than in vivo experiments.

The metabolic response of HepG2 cells to extracellular vesicles derived from Raphanus sativus L. var. caudatus Alef microgreens probed by chemometrics-assisted LC-MS/MS analysis.

Extracellular vesicles (EVs) derived from Thai rat-tailed radish (Raphanus sativus L. var. caudatus Alef) microgreens were previously reported as novel bioactive bioparticles against cancer.

Pickering Emulsion of Oleoresin from Roxb. ex G. Don and Its Antiproliferation in Colon (HCT116) and Liver (HepG2) Cancer Cells.

Oleoresin of Roxb. ex G. Don (DA) has been traditionally used for local medicinal applications.

DeepRA: A novel deep learning-read-across framework and its application in non-sugar sweeteners mutagenicity prediction.

Non-sugar sweeteners (NSSs) or artificial sweeteners have long been used as food chemicals since World War II. NSSs, however, also raise a concern about their mutagenicity. Evaluating the mutagenic ability of NSSs is crucial for food safety; this step is needed for every new chemical registration in the food and pharmaceutical industries.

Probing the stability and quality of the cellulose-based Pickering emulsion containing sesamolin-enriched sesame oil by chemometrics-assisted ATR-FTIR spectroscopy.

This study presents the employment of Fourier transform infrared (FTIR) spectroscopy with attenuated total reflection and principal component analysis (PCA) to analyze the stability of a Pickering emulsion stabilized by carboxylated-cellulose nanocrystal (cCNC) comprising sesame oil phases with or without sesamolin. FTIR measurements identified an intermolecular hydrogen bond between the ester group of the triglyceride and the carboxyl group of the cCNC to create the emulsion droplet. The spectral bands from the hydroxyl group vibration (3700-3050 cm), carbonyl (1744 cm), CO groups of the ester triglyceride and cCNC (1160-998 cm) markedly discriminated between stabilized and destabilized emulsions.

Insights into the structure-activity relationship of pyrimidine-sulfonamide analogues for targeting BRAF V600E protein.

B-rapidly accelerated fibrosarcoma (BRAF) V600E plays a crucial role in the progression of cutaneous melanoma. Core structures of BRAF V600E inhibitors are based on pyrimidine-sulfonamide scaffolds. Exploring the QSAR of these structures can improve our understanding of BRAF V600E inhibitor drug design.

Prediction of Spheroid Cell Death Using Fluorescence Staining and Convolutional Neural Networks.

Three-dimensional (3D) cell culture is emerging for drug design and drug screening. Skin toxicity is one of the most important assays for determining the toxicity of a compound before being used in skin application. Much work has been done to find an alternative assay without animal experiments.

Ensemble Quantitative Read-Across Structure-Activity Relationship Algorithm for Predicting Skin Cytotoxicity.

Read-across (RA) and quantitative structure-activity relationship (QSAR) are two alternative methods commonly used to fill data gaps in chemical registrations. These approaches use physicochemical properties or molecular fingerprints of source substances to predict the properties of unknown substances that have similar chemical structures or physicochemical properties. Research on RA and QSAR is essential to minimize the time, money, and animal testing needed to determine biological properties that are not currently known.

Stacked ensemble learning on HaCaT cytotoxicity for skin irritation prediction: A case study on dipterocarpol.

Skin irritation is an adverse effect associated with various substances, including chemicals, drugs, or natural products. Dipterocarpol, extracted from Dipterocarpus alatus, contains several skin benefits notably anticancer, wound healing, and antibacterial properties. However, the skin irritation of dipterocarpol remains unassessed.

Phytochemical Screening on Phenolic, Flavonoid Contents, and Antioxidant Activities of Six Indigenous Plants Used in Traditional Thai Medicine.

The antioxidant activity of a traditional Thai formula has been studied and compared to each plant. The formula comprised the roots of Rottler, (Roxb.) Benth), Lour, Gaerth, Kurz, and Pierre.

StackBRAF: A Large-Scale Stacking Ensemble Learning for BRAF Affinity Prediction.

The B-rapidly accelerated fibrosarcoma (BRAF) is a proto-oncogene that plays a vital role in cell signaling and growth regulation. Identifying a potent BRAF inhibitor can enhance therapeutic success in high-stage cancers, particularly metastatic melanoma. In this study, we proposed a stacking ensemble learning framework for the accurate prediction of BRAF inhibitors.

Prediction of KRAS inhibitors using conjoint fingerprint and machine learning-based QSAR models.

Kirsten rat sarcoma virus G12C (KRAS) is the major protein mutation associated with non-small cell lung cancer (NSCLC) severity. Inhibiting KRAS is therefore one of the key therapeutic strategies for NSCLC patients. In this paper, a cost-effective data driven drug design employing machine learning-based quantitative structure-activity relationship (QSAR) analysis was built for predicting ligand affinities against KRAS protein.

Bioactive Compounds, Antioxidant Activities, and HPLC Analysis of Nine Edible Sprouts in Cambodia.

The non-nutritional health benefits of sprouts are unconfirmed. Thus, nine sprout methanolic extracts were tested for phytoconstituents and antioxidant activity. The TPC, TCC, TFC, TAC, and TALC were measured.

Polyphenol and Tryptophan Contents of Purple Corn ( L.) Variety KND and Butterfly Pea () Aqueous Extracts: Insights into Phytochemical Profiles with Antioxidant Activities and PCA Analysis.

Plants are a rich source of phytochemical compounds with antioxidant activity. Several studies have revealed that the consumption of plant polyphenols reduces the risk of diseases. Purple corn ( L.

Drug Repurposing against KRAS Mutant G12C: A Machine Learning, Molecular Docking, and Molecular Dynamics Study.

The Kirsten rat sarcoma viral G12C (KRAS) protein is one of the most common mutations in non-small-cell lung cancer (NSCLC). KRAS inhibitors are promising for NSCLC treatment, but their weaker activity in resistant tumors is their drawback. This study aims to identify new KRAS inhibitors from among the FDA-approved covalent drugs by taking advantage of artificial intelligence.

Effect of Germination and Illumination on Melatonin and Its Metabolites, Phenolic Content, and Antioxidant Activity in Mung Bean Sprouts.

Mung bean ( L.) sprouts are increasingly consumed and have become part of a healthy diet. The sprouts are composed of proteins, carbohydrates, and biochemical compounds.

Development of Sesamol Carbamate-L-Phenylalanine Prodrug Targeting L-Type Amino Acid Transporter1 (LAT1) as a Potential Antiproliferative Agent against Melanoma.

Sesamol is a compound reported to have anti-melanogenesis and anti-melanoma actions. Sesamol, however, has low intracellular drug concentration and fast excretion, which can limit its benefits in the clinic. To overcome this drawback and increase intracellular delivery of sesamol into the target melanoma, research has focused on L-type amino acid transporter 1 (LAT1)-mediated prodrug delivery into melanoma cells.

Improvement in the binding specificity of anti-isomiroestrol antibodies by expression as fragments under oxidizing conditions inside the SHuffle T7 E. coli cytoplasm.

Sensitive and specific analysis of isomiroestrol (Iso) is required for the quality control of Pueraria candollei, a herb used to treat menopausal disorders. The anti-isomiroestrol monoclonal antibody (Iso-mAb) exhibits cross-reactivity with miroestrol and deoxymiroestrol, which impacts the analytical results. Here, the active and soluble forms of the single-chain variable fragment (Iso-scFv) and fragment antigen-binding (Iso-Fab) against Iso were expressed using Escherichia coli SHuffle® T7 to alter the binding specificity.

Machine Learning and In Vitro Chemical Screening of Potential α-Amylase and α-Glucosidase Inhibitors from Thai Indigenous Plants.

Diabetes mellitus is a major predisposing factor for cardiovascular disease and mortality. α-Amylase and α-glucosidase enzymes are the rate-limiting steps for carbohydrate digestion. The inhibition of these two enzymes is clinically used for the treatment of diabetes mellitus.

Route of intracellular uptake and cytotoxicity of sesamol, sesamin, and sesamolin in human melanoma SK-MEL-2 cells.

The intracellular uptake concentration determines drug absorption, drug activity, and toxicity. Sesamol, sesamin, and sesamolin are promising bioactive components from Sesame indicum L. Their respective intracellular uptake pathway and cytotoxicity were evaluated using melanoma and non-cancerous cells.

Evaluation of Melanoma (SK-MEL-2) Cell Growth between Three-Dimensional (3D) and Two-Dimensional (2D) Cell Cultures with Fourier Transform Infrared (FTIR) Microspectroscopy.

Fourier transform infrared (FTIR) microspectroscopy was used to evaluate the growth of human melanoma cells (SK-MEL-2) in two-dimensional (2D) versus three-dimensional (3D) spheroid culture systems. FTIR microspectroscopy, coupled with multivariate analysis, could be used to monitor the variability of spheroid morphologies prepared from different cell densities. The characteristic shift in absorbance bands of the 2D cells were different from the spectra of cells from 3D spheroids.

Role of L-Type Amino Acid Transporter 1 (LAT1) for the Selective Cytotoxicity of Sesamol in Human Melanoma Cells.

Sesamol is effective against melanoma cells with less damage to normal cells. The underlying selective cytotoxicity of sesamol in melanoma vs. non-cancerous cells is undefined.

Validation of Cell-Based Assay for Quantification of Sesamol Uptake and Its Application for Measuring Target Exposure.

The intracellular drug concentration is needed for determined target exposure at the site of action regarding its pharmacological action and adverse effects. Sesamol is an antiproliferative molecule from with promising health benefits. We present a method for measuring the intracellular sesamol content using reverse-phase HPLC with a UV diode array in melanoma cells.