Fungal BGCs for production of secondary metabolites: main types, central roles in strain improvement, and regulation according to the piano principle

AA Zhgun - International Journal of Molecular Sciences, 2023 - mdpi.com
Filamentous fungi are one of the most important producers of secondary metabolites. Some
of them can have a toxic effect on the human body, leading to diseases. On the other hand …

[HTML][HTML] Natural products subsets: Generation and characterization

AL Chávez-Hernández, JL Medina-Franco - Artificial Intelligence in the Life …, 2023 - Elsevier
Natural products are attractive for drug discovery applications because of their distinctive
chemical structures, such as an overall large fraction of sp 3 carbon atoms, chiral centers …

ViCEKb: Vitiligo-linked Chemical Exposome Knowledgebase

N Chivukula, K Ramesh, A Subbaroyan… - Science of The Total …, 2024 - Elsevier
Vitiligo is a complex disease wherein the environmental factors, in conjunction with the
underlying genetic predispositions, trigger the autoimmune destruction of melanocytes …

Identification of activity cliffs in structure-activity landscape of androgen receptor binding chemicals

RP Vivek-Ananth, AK Sahoo, SP Baskaran… - Science of The Total …, 2023 - Elsevier
Androgen mimicking environmental chemicals can bind to Androgen receptor (AR) and can
cause severe effects on the reproductive health of males. Predicting such endocrine …

Isolation of Macrocyclic Trichothecene Mycotoxins from the Lethal Toxic Mushroom Podostroma cornu-damae and Their Cytotoxic Activities

BS Lee, YY Lee, SR Lee, YS Jang, R Ryoo, W Park… - Separations, 2024 - mdpi.com
Podostroma cornu-damae, one of the lethal toxic mushrooms, is known to contain
macrocyclic trichothecene mycotoxins exhibiting potent cytotoxic effects, attracting attention …

Machine learning models for prediction of xenobiotic chemicals with high propensity to transfer into human milk

S Vijayaraghavan, A Lakshminarayanan… - ACS …, 2024 - ACS Publications
Breast milk serves as a vital source of essential nutrients for infants. However, human milk
contamination via the transfer of environmental chemicals from maternal exposome is a …

AI-Guided Design of MALDI Matrices: Exploring the Electron Transfer Chemical Space for Mass Spectrometric Analysis of Low-Molecular-Weight Compounds

CA Padilla, LM Díaz-Sánchez… - Journal of the …, 2024 - ACS Publications
The development of matrices for Matrix-Assisted Laser Desorption/Ionization Mass
Spectrometry (MALDI MS) has traditionally relied on experimental efforts. Here, we propose …

[HTML][HTML] A new species of Neotorula (Pleosporales) from the Southwest, China

SHUC HE, DEP WEI, CS BHUNJUN… - …, 2024 - phytotaxa.mapress.com
A new species, Neotorula nujiangensis, was isolated on dead wood in Nujiang City, Yunnan
Province, China. It is characterized by hairy, dark brown colonies with mononematous …

Navigating the Chemical Space of ENR Inhibitors: A Comprehensive Analysis

V Kuralt, R Frlan - Antibiotics, 2024 - mdpi.com
Antimicrobial resistance is a global health threat that requires innovative strategies against
drug-resistant bacteria. Our study focuses on enoyl-acyl carrier protein reductases (ENRs) …

The IMS Library: from IN‐Stock to Virtual

T Djikic‐Stojsic, G Bret, G Blond, N Girard… - …, 2024 - Wiley Online Library
A chemical library is a key element in the early stages of pharmaceutical research. Its design
encompasses various factors, such as diversity, size, ease of synthesis, aimed at increasing …