Cheminformatics Exploration of Structural Physicochemical Properties, Molecular Fingerprinting, and Diversity of the Chemical Space of Compounds from Betel Nut (Areca catechu L.) DOI Creative Commons

Yubing Li,

Xinyue Wang,

Haixuan Sun

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 10(1), P. 1551 - 1561

Published: Dec. 30, 2024

In this work, the characterization and diversity of 347 compounds from betel nut (Areca catechu L.) were analyzed for first time. The dataset (BNC) was compared to food. They in terms physicochemical properties, scaffold diversity, molecular fingerprints, global diversity. Approximately 48% BNC confirm Lipinski's Pfizer's rules. pharmacological toxicological properties edible evaluated based on their composition. This work applied research methods cheminformatics food science, it provided theoretical support data research, development nut-related novel medication, healthy products.

Language: Английский

KNIME Workflows for Chemoinformatic Characterization of Chemical Databases DOI Creative Commons

Carlos D. Ramírez‐Márquez,

José L. Medina‐Franco

Molecular Informatics, Journal Year: 2025, Volume and Issue: 44(2)

Published: Feb. 1, 2025

Abstract In chemoinformatics, chemical databases have great importance since their main objective is to store and organize the structures of molecules properties, from basic information such as structure more complex like molecular fingerprints or other types calculated experimental descriptors biological activity. However, this data can only be utilized in projects identify novel therapeutic fields through correct characterization analysis. Application Note, we compiled five workflows within open‐source analytics visualization platform KNIME that implemented for chemoinformatic databases. To illustrate application workflows, used BIOFACQUIM, a compound database natural products isolated characterized Mexico [1].

Language: Английский

Citations

0
Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Published: May 7, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly discovering bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On the other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural 13C NMR spectroscopic information over 25,000 compounds, rendering it pivotal resource product (NP) research, favoring open science. This study seeks to quantitatively analyze chemical content, diversity, space coverage within NAPROC-13, compared FDA-approved drugs very diverse subset NPs, UNPD-A. Findings indicated that exhibit comparable properties those UNPD-A, albeit showcasing notably array scaffolds, ring systems interest, molecular fragments. covers specific region multiverse regarding physicochemical UNPD-A terms features represented by fingerprints.

Language: Английский

Citations

1
Quimioinformática, Inteligencia Artificial y la Química de Alimentos DOI Creative Commons
Juan F. Avellaneda-Tamayo, Andrés Sánchez-Ruiz,

Biljana Savic

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 27

Published: June 12, 2024

La Quimioinformática y la Inteligencia Artificial (IA) son disciplinas con métodos que, actualmente, contribuyen al desarrollo de varias áreas del conocimiento Química, por medio almacenamiento, organización, búsqueda datos químicos, el procesamiento modelado, para generar información a nivel molecular las relaciones estructura-propiedad los compuestos químicos existentes determinar propiedades nuevos, partir diseño base en un perfil deseado. Todas estas técnicas se han utilizado Química Alimentos, lo que objetivo este artículo es analizar bases Quimioinformáticos IA su aplicación estudio alimentos.

Citations

1
Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13C NMR Dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Journal of Natural Products, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly the discovery bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural

Language: Английский

Citations

0
Cheminformatics Exploration of Structural Physicochemical Properties, Molecular Fingerprinting, and Diversity of the Chemical Space of Compounds from Betel Nut (Areca catechu L.) DOI Creative Commons

Yubing Li,

Xinyue Wang,

Haixuan Sun

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 10(1), P. 1551 - 1561

Published: Dec. 30, 2024

In this work, the characterization and diversity of 347 compounds from betel nut (Areca catechu L.) were analyzed for first time. The dataset (BNC) was compared to food. They in terms physicochemical properties, scaffold diversity, molecular fingerprints, global diversity. Approximately 48% BNC confirm Lipinski's Pfizer's rules. pharmacological toxicological properties edible evaluated based on their composition. This work applied research methods cheminformatics food science, it provided theoretical support data research, development nut-related novel medication, healthy products.

Language: Английский

Citations

0