In silico approaches to identify polyphenol compounds as α-glucosidase and α-amylase inhibitors against type-II diabetes

J Riyaphan, DC Pham, MK Leong, CF Weng - Biomolecules, 2021 - mdpi.com
Type-II diabetes mellitus (T2DM) results from a combination of genetic and lifestyle factors,
and the prevalence of T2DM is increasing worldwide. Clinically, both α-glucosidase and α …

[HTML][HTML] A narrative review: The pharmaceutical evolution of phenolic syringaldehyde

J Wu, YS Fu, K Lin, X Huang, Y Chen, D Lai… - Biomedicine & …, 2022 - Elsevier
To better understand the pharmacological characters of syringaldehyde (SA), which is a key-
odorant compound of whisky and brandy, this review article is the first to compile the …

[HTML][HTML] Artificial intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors

AI Odugbemi, C Nyirenda, A Christoffels… - Computational and …, 2024 - Elsevier
Artificial Intelligence is transforming drug discovery, particularly in the hit identification phase
of therapeutic compounds. One tool that has been instrumental in this transformation is …

Machine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial Compounds

K Diéguez-Santana, GM Casanola-Martin… - Molecular …, 2022 - ACS Publications
Antibacterial drugs (AD) change the metabolic status of bacteria, contributing to bacterial
death. However, antibiotic resistance and the emergence of multidrug-resistant bacteria …

Prediction of acute toxicity of pesticides for Americamysis bahia using linear and nonlinear QSTR modelling approaches

K Diéguez-Santana, MM Nachimba-Mayanchi… - Environmental …, 2022 - Elsevier
Globally, pesticides are toxic substances with wide applications. However, the widespread
use of pesticides has received increasing attention from regulatory agencies due to their …

Machine learning combined with molecular simulations to screen α-amylase inhibitors as compounds that regulate blood sugar

B Liu, B Zhang, L Li, K Wang, Y Zhang, J Zhou… - Process …, 2024 - Elsevier
Diabetes, a metabolic disease characterized by hyperglycemia, seriously endangers the
health and the lives of people. α-Amylase inhibitors have become effective substances to …

What place does molecular topology have in today's drug discovery?

R Zanni, M Galvez-Llompart… - Expert Opinion on …, 2020 - Taylor & Francis
Introduction Most methods in molecular and drug design are currently based on
physicochemical descriptors. However, molecular topology, which relies on topological …

Chemical Profile and Biological Activities of Fungal Strains Isolated from Piper nigrum Roots: Experimental and Computational Approaches

ND Luyen, LM Huong, NTT Ha, NT Tra… - Chemistry & …, 2023 - Wiley Online Library
The current report describes the chemical investigation and biological activity of extracts
produced by three fungal strains Fusarium oxysporum, Penicillium simplicissimum, and …

Investigation on the aroma compounds of strong-aroma-type baijiu in 3 different aging years.

YF Cao, YC Sun, X Wei, GL Chen - 2021 - cabidigitallibrary.org
Objective: To explore the characteristics of aroma substance composition of strong-aroma-
type Baijiu in 3 different aging years. Methods: The volatile compounds in 2-year-old, 3-year …

Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure …

GM Casanola-Martin, J Wang, J Zhou… - Journal of Molecular …, 2025 - Springer
Methods In the present study, all the BODIPY models studied were fully optimized, and the
corresponding absorption spectrum was obtained at DFT/TDDFT//B3LYP/6-311G (d, p) …