scholarly journals In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes

RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 37995-38003
Author(s):  
Padmabati Mondal
Keyword(s):  
Long Range ◽  
Receptor Binding ◽  
Conformational Changes ◽  
In Silico ◽  
Serotonin Receptor ◽  
Receptor Complexes ◽  
Serotonin Receptor Binding ◽  
Non Covalent Interactions ◽  
The Stability ◽  
Covalent Interactions

This study is focused on identifying the main non-covalent interactions controlling the stability of serotonin–receptor complexes as well as the main conformational changes in the receptor due to serotonin–receptor binding.

scholarly journals Correction: In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes

RSC Advances ◽  
2021 ◽  
Vol 11 (17) ◽  
pp. 9837-9839
Author(s):  
Padmabati Mondal
Keyword(s):  
Long Range ◽  
Receptor Binding ◽  
Conformational Changes ◽  
In Silico ◽  
Serotonin Receptor ◽  
Serotonin Receptor Binding ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Correction for ‘In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes’ by Padmabati Mondal et al., RSC Adv., 2020, 10, 37995–38003, DOI: 10.1039/D0RA05559J.

An approach for serotonin depletion in pigs: Effects on serotonin receptor binding

Synapse ◽  
2010 ◽  
Vol 65 (2) ◽  
pp. 136-145 ◽  
Author(s):  
Anders Ettrup ◽  
Birgitte R. Kornum ◽  
Pia Weikop ◽  
Gitte M. Knudsen
Keyword(s):  
Receptor Binding ◽  
Serotonin Receptor ◽  
Serotonin Depletion ◽  
Serotonin Receptor Binding

scholarly journals Shedding Light on the Interaction of Human Anti-Apoptotic Bcl-2 Protein with Ligands through Biophysical and in Silico Studies

2019 ◽  
Vol 20 (4) ◽  
pp. 860 ◽  
Author(s):  
Joao Ramos ◽  
Jayaraman Muthukumaran ◽  
Filipe Freire ◽  
João Paquete-Ferreira ◽  
Ana Otrelo-Cardoso ◽  
...  
Keyword(s):  
Conformational Changes ◽  
In Silico ◽  
Nucleotide Polymorphisms ◽  
Ligand Interaction ◽  
Zinc Database ◽  
In Silico Studies ◽  
Anti Cancer ◽  
Binding Groove ◽  
The Stability ◽  
Dynamics Simulations

Bcl-2 protein is involved in cell apoptosis and is considered an interesting target for anti-cancer therapy. The present study aims to understand the stability and conformational changes of Bcl-2 upon interaction with the inhibitor venetoclax, and to explore other drug-target regions. We combined biophysical and in silico approaches to understand the mechanism of ligand binding to Bcl-2. Thermal shift assay (TSA) and urea electrophoresis showed a significant increase in protein stability upon venetoclax incubation, which is corroborated by molecular docking and molecular dynamics simulations. An 18 °C shift in Bcl-2 melting temperature was observed in the TSA, corresponding to a binding affinity multiple times higher than that of any other reported Bcl-2 inhibitor. This protein-ligand interaction does not implicate alternations in protein conformation, as suggested by SAXS. Additionally, bioinformatics approaches were used to identify deleterious non-synonymous single nucleotide polymorphisms (nsSNPs) of Bcl-2 and their impact on venetoclax binding, suggesting that venetoclax interaction is generally favored against these deleterious nsSNPs. Apart from the BH3 binding groove of Bcl-2, the flexible loop domain (FLD) also plays an important role in regulating the apoptotic process. High-throughput virtual screening (HTVS) identified 5 putative FLD inhibitors from the Zinc database, showing nanomolar affinity toward the FLD of Bcl-2.

Ketanserin Analogs: The Effect of Structural Modification on 5-HT2 Serotonin Receptor Binding

1995 ◽  
Vol 38 (7) ◽  
pp. 1196-1202 ◽  
Author(s):  
Abd M. Ismaiel ◽  
Kim Arruda ◽  
Milt Teitler ◽  
Richard A. Glennon
Keyword(s):  
Receptor Binding ◽  
Structural Modification ◽  
Serotonin Receptor ◽  
Serotonin Receptor Binding

Platelet 5-HT2 serotonin receptor binding sites in autistic children and their first-degree relatives

1991 ◽  
Vol 30 (2) ◽  
pp. 121-130 ◽  
Author(s):  
Bruce D. Perry ◽  
Edwin H. Cook ◽  
Bennett L. Leventhal ◽  
Mark S. Wainwright ◽  
Daniel X. Freedman
Keyword(s):  
Receptor Binding ◽  
Binding Sites ◽  
Serotonin Receptor ◽  
Autistic Children ◽  
First Degree Relatives ◽  
Serotonin Receptor Binding
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