[HTML][HTML] In Silico Study of Coumarins and Quinolines Derivatives as Potent Inhibitors of SARS-CoV-2 Main Protease
The pandemic that started in Wuhan (China) in 2019 has caused a large number of deaths,
and infected people around the world due to the absence of effective therapy against …
and infected people around the world due to the absence of effective therapy against …
Optimization and evaluation of site-identification by ligand competitive saturation (SILCS) as a tool for target-based ligand optimization
Chemical fragment cosolvent sampling techniques have become a versatile tool in ligand-
protein binding prediction. Site-identification by ligand competitive saturation (SILCS) is one …
protein binding prediction. Site-identification by ligand competitive saturation (SILCS) is one …
Binding thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0. 5 from the open force field initiative
Designing ligands that bind their target biomolecules with high affinity and specificity is a key
step in small-molecule drug discovery, but accurately predicting protein–ligand binding free …
step in small-molecule drug discovery, but accurately predicting protein–ligand binding free …
Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence
BK Allen, MM Kulkarni, B Chamberlain, T Dwight… - Biorxiv, 2022 - biorxiv.org
The protein STING (stimulator of interferon genes) is a central regulator of the innate
immune system and plays an important role in antitumor immunity by inducing the …
immune system and plays an important role in antitumor immunity by inducing the …
[HTML][HTML] In vitro and in silico analysis of galanthine from Zephyranthes carinata as an inhibitor of acetylcholinesterase
Zephyranthes carinata Herb., a specie of the Amaryllidoideae subfamily, has been reported
to have inhibitory activity against acetylcholinesterase. However, scientific evidence related …
to have inhibitory activity against acetylcholinesterase. However, scientific evidence related …
[HTML][HTML] Screening of the antileishmanial and antiplasmodial potential of synthetic 2-arylquinoline analogs
R Espinosa-Saez, SM Robledo, T Pineda, J Murillo… - Scientific Reports, 2023 - nature.com
In this study, six analogs of 2-arylquinoline were synthesized and evaluated for their in vitro
and in vivo antiplasmodial and leishmanicidal activity. At a later stage, hemolytic activity and …
and in vivo antiplasmodial and leishmanicidal activity. At a later stage, hemolytic activity and …