Natural compounds (NCs) undergo complicated biotransformation to produce diverse forms of metabolites dynamically, many of which are of high medicinal value. Predicting the profiles of chemical products may help to narrow down possible candidates, yet current computational methods for predicting biotransformation largely focus on synthetic compounds. Here, we proposed a method of MetNC, a tailor-made method for NC biotransformation prediction, after exploring the overall patterns of NC metabolism. Based on 850 pairs of the biotransformation dataset validated by comprehensive experiments with sourcing compounds from medicinal plants, MetNC was designed to produce a list of potential metabolites through simulating biotransformation and then prioritize true metabolites into the top list according to the functional groups in compound structures and steric hindrance around the reaction sites. Among the well-known peers of GLORYx and BioTransformer, MetNC gave the highest performance in both the metabolite coverage and the ability to short-list true products. More importantly, MetNC seemed to display an extra advantage in recommending the microbiota-transformed metabolites, suggesting its potential usefulness in the overall metabolism estimation. In summary, complemented to those techniques focusing on synthetic compounds, MetNC may help to fill the gap of natural compound metabolism and narrow down those products likely to be identified .
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9135178 | PMC |
http://dx.doi.org/10.3389/fchem.2022.881975 | DOI Listing |
Behav Brain Funct
December 2024
School of Psychology, Northeast Normal University, 5268 Renmin Street, Changchun, 130024, Jilin, China.
Reward cues have long been considered to enhance creative performance; however, little is known about whether rewards can affect creative problem solving by manipulating states of flexibility and persistence. This study sought to elucidate the differential impacts of real versus hypothetical rewards on the creative process utilizing the Chinese compound remote association task. Behavioral analysis revealed a significantly enhanced solution rate and response times in scenarios involving real rewards, in contrast to those observed with hypothetical rewards.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Chemistry, COMSATS University, Abbottabad 22060, KPK, Pakistan.
The ruthenium compounds have been known to have the wide range of potential applications as anticancer, antibacterial and anti-diabetic etc. The ligand substitutions play a vital role in enhancing the pharmacological and biological activities. In the present study, three ruthenium-metal based complexes, designated as (I-III), were synthesized and characterized employing element analysis, FTIR and HNMR.
View Article and Find Full Text PDFJ Nutr
December 2024
Bioactive Compounds and Carbohydrates (BIOCARB) Research Group - Department of Food Science and Technology, Universidade Federal de Viçosa, Avenida Peter Henry Rolfs, s/n, Viçosa, MG, 36570-900, Brazil. Electronic address:
Background: Kombucha, a fermented beverage obtained from a Symbiotic Culture of Bacteria and Yeast (SCOBY), has shown potential in modulating gut microbiota, although no clinical trials have been done.
Objective: We aimed to evaluate the effects of regular black tea kombucha consumption on intestinal health in individuals with and without obesity.
Methods: A pre-post clinical intervention study was conducted lasting eight weeks.
Int J Biol Macromol
December 2024
Department of Biomedical Engineering, Faculty of Engineering and Natural Sciences, Istinye University, Istanbul 34396, Turkiye; Graduate School of Biotechnology and Bioengineering, Yuan Ze University, Taoyuan 320315, Taiwan. Electronic address:
Recently, cancer therapy has witnessed remarkable advancements with a growing focus on precision medicine and targeted drug delivery strategies. The application of anionic polysaccharides has gained traction in various drug delivery systems. Anionic polysaccharides have emerged as promising delivery carriers in cancer therapy and theranostics, offering numerous advantages such as biocompatibility, low toxicity, and the ability to encapsulate and deliver therapeutic agents to tumor sites with high specificity.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
School of Environmental and Chemical Engineering, Xi'an Key Laboratory of Textile Chemical Engineering Auxiliaries, Engineering Research Center of Biological Resources Development and Pollution Control Universities of Shaanxi Province, Key Laboratory of Textile Dyeing Wastewater Treatment Universities of Shaanxi Province, Xi'an Polytechnic University, Xi'an 710048, PR China. Electronic address:
Improving the catalytic efficiency and recyclability of immobilized enzyme remained a serious challenge in industrial applications. Enzyme immobilization in the amorphous zeolite imidazolate framework (aZIF) preserved high enzyme activity, but still faced separation difficulties and a low catalytic efficiency in practice. In this study, a one-pot co-precipitation method was used to form the enzyme-aZIF/magnetic nanoparticle (MNP) biocomposite by rapidly precipitating snailase (Sna) and β-glucosidase (β-G) with metal/ligand on MNP and modifying with L-aspartic acid (Asp).
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!