In silico approaches to identify polyphenol compounds as α-glucosidase and α-amylase inhibitors against type-II diabetes
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 …
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 …
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
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 …
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
Antibacterial drugs (AD) change the metabolic status of bacteria, contributing to bacterial
death. However, antibiotic resistance and the emergence of multidrug-resistant bacteria …
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 …
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 …
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?
Introduction Most methods in molecular and drug design are currently based on
physicochemical descriptors. However, molecular topology, which relies on topological …
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 …
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 …
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) …
corresponding absorption spectrum was obtained at DFT/TDDFT//B3LYP/6-311G (d, p) …