Allosteric modulation of GPCRs: From structural insights to in silico drug discovery
M Persechino, JB Hedderich, P Kolb… - Pharmacology & …, 2022 - Elsevier
G protein-coupled receptors (GPCRs) play critical roles in human physiology and are one of
the prime targets for marketed drugs. While traditional drug discovery programs have …
the prime targets for marketed drugs. While traditional drug discovery programs have …
[HTML][HTML] Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …
context of the role that the lipid membrane can play in drug action, ie, the interaction …
SYNBIP: synthetic binding proteins for research, diagnosis and therapy
X Wang, F Li, W Qiu, B Xu, Y Li, X Lian… - Nucleic acids …, 2022 - academic.oup.com
The success of protein engineering and design has extensively expanded the protein space,
which presents a promising strategy for creating next-generation proteins of diverse …
which presents a promising strategy for creating next-generation proteins of diverse …
Metabolism-guided development of Ko143 analogs as ABCG2 inhibitors
ATP-binding cassette subfamily G member 2 (ABCG2), an efflux transporter, is involved in
multiple pathological processes. Ko143 is a potent ABCG2 inhibitor; however, it is quickly …
multiple pathological processes. Ko143 is a potent ABCG2 inhibitor; however, it is quickly …
[HTML][HTML] In silico prediction and validation of CB2 allosteric binding sites to aid the design of allosteric modulators
Although the 3D structures of active and inactive cannabinoid receptors type 2 (CB2) are
available, neither the X-ray crystal nor the cryo-EM structure of CB2-orthosteric ligand …
available, neither the X-ray crystal nor the cryo-EM structure of CB2-orthosteric ligand …
[HTML][HTML] Elucidation of binding features and dissociation pathways of inhibitors and modulators in SARS-CoV-2 main protease by multiple molecular dynamics …
COVID-19 can cause different neurological symptoms in some people, including smell,
inability to taste, dizziness, confusion, delirium, seizures, stroke, etc. Owing to the issue of …
inability to taste, dizziness, confusion, delirium, seizures, stroke, etc. Owing to the issue of …
Exploring the Transmembrane Allostery in MexB: DB08385 Variant as Promising Inhibitor like Candidate Against Pseudomonas aeruginosa Antibiotic Resistance–A …
Pseudomonas aeruginosa, a formidable pathogen renowned for its antimicrobial resistance,
poses a significant threat to immunocompromised individuals. In that respect, the MexAB …
poses a significant threat to immunocompromised individuals. In that respect, the MexAB …
How do modulators affect the orthosteric and allosteric binding Pockets?
Allosteric modulators (AMs) that bind allosteric sites can exhibit greater selectivity than the
orthosteric ligands and can either enhance agonist-induced receptor activity (termed …
orthosteric ligands and can either enhance agonist-induced receptor activity (termed …
Binding Characterization of Agonists and Antagonists by MCCS: A Case Study from Adenosine A2A Receptor
Characterizing the structural basis of ligand recognition of adenosine A2A receptor (AA2AR)
will facilitate its rational design and development of small molecules with high affinity and …
will facilitate its rational design and development of small molecules with high affinity and …
Computational Predicting CB2 Allosteric Binding Sites to Promote the Allosteric Modulators Design
J Yuan - 2022 - d-scholarship.pitt.edu
Although the 3D structures of active and inactive cannabinoid receptors type 2 (CB2) are
available, neither the X-ray crystal nor the cryo-EM structure of the CB2-orthosteric ligand …
available, neither the X-ray crystal nor the cryo-EM structure of the CB2-orthosteric ligand …