In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis.
J Mol Struct
; 1246: 131190, 2021 Dec 15.
Article
em En
| MEDLINE
| ID: mdl-34334813
ACE2, angiotensin converting enzyme 2; ADMET assay; ADMET, absorption, distribution, metabolism, excretion and toxicity; BBB, blood-brain barrier; BOILED, brain or intestinal estimated permeation method; COVID-19; COVID-19, corona virus disease 2019; E, envelope protein; FDA, food and drugs administration; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; HERG, human ether-a-go-go-related gene; LOAEL, oral rat chronic toxicity; M, membrane protein; MD simulations; MD, molecular dynamics; Molecular docking; N, nucleocapsid protein; NSPs, non-structural proteins; RdRp; RdRp, RNA dependent RNA polymerase; S, spike glycoprotein; SARS CoV-2; SARS CoV-2, severe acute respiratory syndrome 2; UTR, untranslated region; WHO, world health organization; pp1a/b, polyproteins; ssRNA, single stranded ribonucleic acid
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
J Mol Struct
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Índia
País de publicação:
Holanda