Small molecules under development for psoriasis: on the road to the individualized therapies

CD Claudia, VH María-Elena, VE Josué… - Archives of …, 2020 - Springer
Psoriasis is an incurable cutaneous illness characterized by the presence of well-delimited
reddish plaques and silvery-white dry scales. So far, there is a limited understanding of its …

Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase

TA Rants'o, CJ Van der Westhuizen… - Journal of Molecular …, 2022 - Elsevier
Organophosphates (OPs) used as potent insecticides for malaria vector control, covalently
phosphorylate the catalytic serine residue of Anopheles gambiae AChE (Ag AChE) in a …

Upregulation of cathepsin S in psoriatic keratinocytes

A Schönefuß, W Wendt, B Schattling… - Experimental …, 2010 - Wiley Online Library
Please cite this paper as: Upregulation of cathepsin S in psoriatic keratinocytes.
Experimental Dermatology 2010; 19: e80–e88. Abstract: Cathepsin S (CATS) is a cysteine …

Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

X He, VH Man, B Ji, XQ **e, J Wang - Journal of computer-aided molecular …, 2019 - Springer
We participated in the Cathepsin S (CatS) sub-challenge of the Drug Design Data Resource
(D3R) Grand Challenge 3 (GC3) in 2017 to blindly predict the binding poses of 24 CatS …

Molecular modeling assisted identification and biological evaluation of potent cathepsin S inhibitors

S Ahmad, S Bhagwati, S Kumar, D Banerjee… - Journal of Molecular …, 2020 - Elsevier
Cathepsin S (CatS) is one of the cysteinyl cathepsins widely studied for its clinical
significance and found to be a promising therapeutic target for several diseases; to name a …

CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy

L Hoffer, M Saez-Ayala, D Horvath… - Journal of Chemical …, 2019 - ACS Publications
We recently reported an integrated fragment-based optimization strategy called DOTS
(Diversity Oriented Target-focused Synthesis) that combines automated virtual screening …

Redox-based inactivation of cysteine cathepsins by compounds containing the 4-aminophenol moiety

B Mirković, I Sosič, S Gobec, J Kos - PLoS One, 2011 - journals.plos.org
Background Redox cycling compounds have been reported to cause false positive inhibition
of proteases in drug discovery studies. This kind of false positives can lead to unusually high …

Design, synthesis, and potency of pyruvate dehydrogenase complex E1 inhibitors against cyanobacteria

Y Zhou, J Feng, H He, L Hou, W Jiang, D **e… - Biochemistry, 2017 - ACS Publications
Safe and effective algaecides are needed to control agriculturally and environmentally
significant algal species. Four series (6, 10, 17, and 21) of 29 novel 4-aminopyrimidine …

Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor

S Ahmad, MI Siddiqi - Journal of molecular modeling, 2017 - Springer
Cathepsin S has been demonstrated to play a crucial role in the remodeling of extracellular
matrix proteins such as elastin and collagen, which in turn contribute to the structural …

Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations

A Li, H Sun, L Du, X Wu, J Cao, Q You, Y Li - Journal of molecular …, 2014 - Springer
The ubiquitin–proteasome pathway plays a pivotal role in the regulation of cellular protein
processing and degradation. Proteasome inhibitors (PIs) have enormous potential to treat …