A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in …

X Jiao, X **, Y Ma, Y Yang, J Li, L Liang, R Liu… - … Biology and Chemistry, 2021‏ - Elsevier
Traditional Chinese medicine (TCM) has been used for more than 2000 years in China.
TCM has received wide attention recently due to its unique charm. At the same time, its main …

Aspergillus fumigatus strains that evolve resistance to the agrochemical fungicide ipflufenoquin in vitro are also resistant to olorofim

N van Rhijn, ISR Storer, M Birch, JD Oliver… - Nature …, 2024‏ - nature.com
Widespread use of azole antifungals in agriculture has been linked to resistance in the
pathogenic fungus Aspergillus fumigatus. We show that exposure of A. fumigatus to the …

Functional analysis of the Aspergillus fumigatus kinome identifies a druggable DYRK kinase that regulates septal plugging

N van Rhijn, C Zhao, N Al-Furaiji, ISR Storer… - nature …, 2024‏ - nature.com
More than 10 million people suffer from lung diseases caused by the pathogenic fungus
Aspergillus fumigatus. Azole antifungals represent first-line therapeutics for most of these …

In Silico Identification of New Anti‐SARS‐CoV‐2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics …

H Onyango, P Odhiambo, D Angwenyi… - Journal of Tropical …, 2022‏ - Wiley Online Library
Infectious agents such as SARS‐CoV, MERS‐CoV, and SARS‐CoV‐2 have emerged in
recent years causing epidemics with high mortality rates. The quick development of novel …

Drugsniffer: an open source workflow for virtually screening billions of molecules for binding affinity to protein targets

V Venkatraman, TH Colligan, GT Lesica… - Frontiers in …, 2022‏ - frontiersin.org
The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods
for identification of therapeutic drugs, and in particular has laid bare the need for methods …

Ligand efficiency indices for effective drug discovery: A unifying vector formulation

C Abad-Zapatero - Expert Opinion on Drug Discovery, 2021‏ - Taylor & Francis
Introduction The area of ligand efficiency indices (LEIs) in drug discovery has developed
significantly since the initial publications nearly 20 years ago. A large number of different …

Targeting methionine synthase in a fungal pathogen causes a metabolic imbalance that impacts cell energetics, growth, and virulence

J Scott, M Sueiro-Olivares, BP Thornton, RA Owens… - MBio, 2020‏ - journals.asm.org
There is an urgent need to develop novel antifungals to tackle the threat fungal pathogens
pose to human health. Here, we have performed a comprehensive characterization and …

Functional analysis of the Aspergillus fumigatus kinome reveals a DYRK kinase involved in septal plugging is a novel antifungal drug target

N van Rhijn, C Zhao, N Al-Furaji, I Storer… - Research …, 2023‏ - pmc.ncbi.nlm.nih.gov
More than 10 million people suffer from lung diseases caused by the pathogenic fungus
Aspergillus fumigatus. The azole class of antifungals represent first line therapeutics for most …

[HTML][HTML] Investigation of the potential mechanism of the Shugan **aozhi decoction for the treatment of nonalcoholic fatty liver disease based on network pharmacology …

R Yang, H Yang, D Jiang, L Xu, L Feng, Y **ng - PeerJ, 2022‏ - peerj.com
Background Nonalcoholic fatty liver disease (NAFLD) is a metabolic disease, the incidence
of which increases annually. Shugan **aozhi (SGXZ) decoction, a composite traditional …

A new paradigm for KIM-PTP drug discovery: identification of allosteric sites with potential for selective inhibition using virtual screening and LEI analysis

J Adams, BP Thornton, L Tabernero - International Journal of Molecular …, 2021‏ - mdpi.com
The kinase interaction motif protein tyrosine phosphatases (KIM-PTPs), HePTP, PTPSL and
STEP, are involved in the negative regulation of mitogen-activated protein kinase (MAPK) …