Chemical strategies to target bacterial virulence

M Garland, S Loscher, M Bogyo - Chemical reviews, 2017 - ACS Publications
Antibiotic resistance is a significant emerging health threat. Exacerbating this problem is the
overprescription of antibiotics as well as a lack of development of new antibacterial agents …

Structure-Based Virtual Screening of Natural Products and Optimization for the Design and Synthesis of Novel CeCht1 Inhibitors as Nematicide Candidates

X Jin, T Sun, X Zhang, B Guo, J Cui… - Journal of Agricultural …, 2022 - ACS Publications
Nematode chitinases are critical components of the nematode life cycle, and Ce Cht1 is a
potential target for developing novel nematicides. Herein, lunidonine, a natural quinoline …

A molecular evolution algorithm for ligand design in DOCK

LE Prentis, CD Singleton, JD Bickel… - Journal of …, 2022 - Wiley Online Library
As a complement to virtual screening, de novo design of small molecules is an alternative
approach for identifying potential drug candidates. Here, we present a new 3D genetic …

Design, Synthesis, and Biological Activity of Novel Benzo[d][1,3]dioxole-6-benzamide Derivatives: Multichitinase Inhibitors as Potential Insect Growth Regulator …

X Jin, T Sun, B Guo, J Cui, Y Ling, L Zhang… - Journal of Agricultural …, 2023 - ACS Publications
Insect growth regulators (IGRs) disrupt normal development of physiological processes in
insects and are recognized as green insecticides. Insect chitinases play a crucial role in …

Identification of fatty acid binding protein 5 inhibitors through similarity-based screening

Y Zhou, MW Elmes, JM Sweeney, OM Joseph… - Biochemistry, 2019 - ACS Publications
Fatty acid binding protein 5 (FABP5) is a promising target for development of inhibitors to
help control pain and inflammation. In this work, computer-based docking (DOCK6 program) …

New Size‐Expanded Fluorescent Thymine Analogue: Synthesis, Characterization, and Application

S Hirashima, JH Han, H Tsuno… - … A European Journal, 2019 - Wiley Online Library
Here, the synthesis, photophysical characterization, and application of a new size‐
expanded thymine nucleoside, dioxT, is described. dioxT has desirable qualities as a T …

New 2-oxoindole derivatives as multiple PDGFRα/ß and VEGFR-2 tyrosine kinase inhibitors

HAA Ezelarab, AA Abd El-Hafeez, TFS Ali… - Bioorganic …, 2024 - Elsevier
Two new series of N-aryl acetamides 6a-o and benzyloxy benzylidenes 9a-p based 2-
oxoindole derivatives were designed as potent antiproliferative multiple kinase inhibitors …

Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity

Y Zhou, BE McGillick, YHG Teng, K Haranahalli… - Bioorganic & medicinal …, 2016 - Elsevier
Botulinum neurotoxins (BoNT) are among the most poisonous substances known, and of the
7 serotypes (A–G) identified thus far at least 4 can cause death in humans. The goal of this …

Free energy landscapes for RBD opening in SARS-CoV-2 spike glycoprotein simulations suggest key interactions and a potentially druggable allosteric pocket

L Fallon, K Belfon, L Raguette, Y Wang, C Corbo… - 2020 - chemrxiv.org
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) an enveloped, positive-
sense single-stranded RNA virus that is responsible for the COVID-19 pandemic. The viral …

Identification of Zika virus inhibitors using homology modeling and similarity-based screening to target glycoprotein E

SM Telehany, MS Humby, TD McGee Jr, SP Riley… - Biochemistry, 2020 - ACS Publications
The World Health Organization has designated Zika virus (ZIKV) as a dangerous, mosquito-
borne pathogen that can cause severe developmental defects. The primary goal of this work …