M Atanasova, I Dimitrov, S Ivanov, B Georgiev… - Molecules, 2022 - mdpi.com
Acetylcholinesterase (AChE) is one of the classical targets in the treatment of Alzheimer’s disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases …
N Mishra, A Basu - BioMed research international, 2013 - Wiley Online Library
… approaches for a universal virtualscreening solution. Though … structure based approaches for virtualscreening of AChE. … The following virtualscreening tools were used for this study: …
… This work aims at identifying new potent AChE inhibitors by combining structure-based virtual screening (SBVS) and in vitro assays. Docking studies followed by a computational ADME …
… Discovery of a novel acetylcholinesteraseinhibitor by structure-based virtualscreening … Discovery of new acetylcholinesteraseinhibitors with small core structures through shape-…
KR Valasani, MO Chaney, VW Day… - Journal of chemical …, 2013 - ACS Publications
Acetylcholinesterase (AChE) is a main drug target, and its inhibitors have demonstrated functionality in the symptomatic treatment of Alzheimer’s disease (AD). In this study, a series of …
CJ van der Westhuizen, A Stander… - Journal of Chemical …, 2022 - ACS Publications
… of structure-based virtualscreening of a commercial … inhibitors with clear enrichment. We subsequently report the in vitro screening of sections of the library to identify novel inhibitors of …
MY Mizutani, A Itai - Journal of Medicinal Chemistry, 2004 - ACS Publications
… inhibitors discovered in this study would not have been hit, if we had used a virtualscreening … had been hit by rigid-docking-based screening, the docking modes with the input ligand …
JA Miles, BP Ross - ACS chemical neuroscience, 2020 - ACS Publications
… , virtualscreening techniques such as ligand-based virtualscreening (LBVS) and structure-based virtualscreening … well suited for drug discovery using virtualscreening due to their well-…
N Atatreh, S Al Rawashdah, SS Al Neyadi… - … of Enzyme Inhibition …, 2019 - Taylor & Francis
… In this study, we used a structure-based virtualscreening (VS) approach to discover new BChE inhibitors. A ligand database was filtered and docked to the BChE protein using Glide …