Your browser doesn't support javascript.
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations.
Procacci, Piero; Macchiagodena, Marina; Pagliai, Marco; Guarnieri, Guido; Iannone, Francesco.
  • Procacci P; Department of Chemistry "Ugo Schiff", University of Florence, Via della Lastruccia 3-13, Sesto Fiorentino (FI), I-50019, Italy. procacci@unifi.it.
  • Macchiagodena M; Department of Chemistry "Ugo Schiff", University of Florence, Via della Lastruccia 3-13, Sesto Fiorentino (FI), I-50019, Italy. procacci@unifi.it.
  • Pagliai M; Department of Chemistry "Ugo Schiff", University of Florence, Via della Lastruccia 3-13, Sesto Fiorentino (FI), I-50019, Italy. procacci@unifi.it.
  • Guarnieri G; ENEA, Portici Research Centre, DTE-ICT-HPC P.le E. Fermi, 1, Portici (NA), I-80055, Italy. francesco.iannone@enea.it.
  • Iannone F; ENEA, Portici Research Centre, DTE-ICT-HPC P.le E. Fermi, 1, Portici (NA), I-80055, Italy. francesco.iannone@enea.it.
Chem Commun (Camb) ; 56(62): 8854-8856, 2020 Aug 04.
Article in English | MEDLINE | ID: covidwho-635466
Semantic information from SemMedBD (by NLM)
1. hydroxychloroquine TREATS COVID-19
Subject
hydroxychloroquine
Predicate
TREATS
Object
COVID-19
2. hydroxychloroquine TREATS COVID-19
Subject
hydroxychloroquine
Predicate
TREATS
Object
COVID-19
ABSTRACT
Using a combination of enhanced sampling molecular dynamics techniques and non-equilibrium alchemical transformations with full atomistic details, we have shown that hydroxychloroquine (HCQ) may act as a mild inhibitor of important functional proteins for SARS-CoV2 replication, with potency increasing in the series PLpro, 3CLpro, RdRp. By analyzing the bound state configurations, we were able to improve the potency for the 3CLpro target, designing a novel HCQ-inspired compound, named PMP329, with predicted nanomolar activity. If confirmed in vitro, our results provide a molecular rationale for the use of HCQ or of strictly related derivatives in the treatment of Covid-19.
Subject(s)

Full text: Available Collection: International databases Database: MEDLINE Main subject: RNA-Dependent RNA Polymerase / Cysteine Endopeptidases / Papain / Viral Nonstructural Proteins / Molecular Dynamics Simulation / Hydroxychloroquine Limits: Humans Language: English Journal: Chem Commun (Camb) Journal subject: Chemistry Year: 2020 Document Type: Article Affiliation country: D0cc03558k

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Main subject: RNA-Dependent RNA Polymerase / Cysteine Endopeptidases / Papain / Viral Nonstructural Proteins / Molecular Dynamics Simulation / Hydroxychloroquine Limits: Humans Language: English Journal: Chem Commun (Camb) Journal subject: Chemistry Year: 2020 Document Type: Article Affiliation country: D0cc03558k