How does α1Histidine102 affect the binding of modulators to α1β2γ2 GABAA receptors? molecular insights from in silico experiments-Reference-Cited by-同舟云学术

How does α1Histidine102 affect the binding of modulators to α1β2γ2 GABAA receptors? molecular insights from in silico experiments

Published:2021 Issue:6 Volume:23 Page:3993-4006
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Amundarain María Julia¹²³⁴⁵^ORCID,Caffarena Ernesto Raúl⁶⁷⁸⁹¹⁰^ORCID,Costabel Marcelo Daniel¹²³⁴⁵^ORCID

Affiliation:

1. Instituto de Física del Sur (IFISUR)

2. Departamento de Física

3. Universidad Nacional del Sur (UNS)

4. CONICET

5. B8000CPB – Bahía Blanca

6. Programa de Computação Científica – PROCC

7. Fundação Oswaldo Cruz

8. Manguinhos

9. CEP 21040-360

10. Rio de Janeiro

Abstract

In this computational study we determined that the binding of diazepam and flumazenil to α₁β₂γ₂ GABA_A receptors is sensitive to α₁His102 protonation and rotameric state.

Funder

Universidad Nacional del Sur

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05081D

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