Abstract:
AIMS:Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this disease. The researchers tried different treatment options which are not specific. The current study aims to identify potential small molecule inhibitors against the main protease protein of SARS-CoV-2 by the computational approach. MAIN METHODS:In this study, a virtual screening procedure employing docking of the two different datasets from the ZINC database, including 1615 FDA approved drugs and 4266 world approved drugs were used to identify new potential small molecule inhibitors for the newly released crystal structure of main protease protein of SARS-CoV-2. In the following to validate the docking result, molecular dynamics simulations were applied on selected ligands to identify the behavior and stability of them in the binding pocket of the main protease in 150 nanoseconds (ns). Furthermore, binding energy using the MMPBSA approach was also calculated. KEY FINDINGS:The result indicates that simeprevir (Hepatitis C virus NS3/4A protease inhibitor) and pyronaridine (antimalarial agent) could fit well to the binding pocket of the main protease and because of some other beneficial features including broad-spectrum antiviral properties and ADME profile, they might be a promising drug candidate for repurposing to the treatment of COVID-19. SIGNIFICANCE:Simeprevir and pyronaridine were selected by the combination of virtual screening and molecular dynamics simulation approaches as a potential candidate for treatment of COVID-19.
journal_name
Life Scijournal_title
Life sciencesauthors
Hosseini FS,Amanlou Mdoi
10.1016/j.lfs.2020.118205subject
Has Abstractpub_date
2020-10-01 00:00:00pages
118205eissn
0024-3205issn
1879-0631pii
S0024-3205(20)30957-7journal_volume
258pub_type
杂志文章相关文献
LIFE SCIENCES文献大全abstract::Plasma 7B2-immunoreactivity (7B2-IR) concentrations in umbilical artery (UA), umbilical vein (UV) and maternal vein (MV) were measured by RIA at the time of obstetrical delivery at term. Plasma 7B2-IR concentrations (Mean +/- SEM) in UA (N = 12), UV (N = 16) and MV (N = 16) were 725 +/- 69, 699 +/- 64 and 116 +/- 4.5 ...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(87)90744-2
更新日期:1987-10-19 00:00:00
abstract::In recent years several synthetic peptides have been shown to be active in inducing GH secretion in different mammalian species. Among them GHRP-6, GHRP-1 and GHRP-2 have demonstrated high effectiveness and high selectivity in stimulating GH release. In the present paper we report studies on the GH-secreting propertie...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(94)00510-9
更新日期:1994-01-01 00:00:00
abstract:AIMS:Hypertension is one of the leading causes of cardiovascular mortality and morbidity. It is associated with severe cardiac and vascular dysfunction. Double-stranded RNA-dependent protein kinase (PKR), is a known inducer of inflammation and apoptosis. However, no research has been done to elucidate the role of the P...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2020.118436
更新日期:2020-12-01 00:00:00
abstract::We report that both Na+ and Ca2+ currents are involved in the action potentials and in the hormone release from rat somatotrophs in primary culture. Single somatotrophs were identified by reverse hemolytic plaque assay (RHPA) and transmembrane voltage and currents were recorded using the whole-cell mode of the patch-c...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(90)90021-i
更新日期:1990-01-01 00:00:00
abstract:AIMS:To investigate the effects of high doses of pentazocine on antinociception induced by a high dose of morphine and the role of the kappa-opioid receptors (KORs) in these effects in mice. MAIN METHODS:Sixty-six C57BL/6J mice were pretreated with a KOR antagonist, nor-binaltorphimine (nor-BNI) (10mg·kg(-1)), or a no...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2015.02.023
更新日期:2015-06-01 00:00:00
abstract::Swim therapy in the form of moderate physical activity has general health benefits. Regular exercise prevents the progression of chronic diseases affecting the different bodily systems. The metabolic alterations associated with following such lifestyle remain not fully understood. The aim of the present study was to e...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2020.118516
更新日期:2020-12-01 00:00:00
abstract::The mechanism of fibrate-induced myopathy was investigated in this report. When clofibrate (30 to 300 microM) was applied to L6 rat skeletal myoblasts, dose-dependently apoptosis was observed within 24 h. In the apoptotic myoblasts, a caspase-12 cleavage was observed at 2 h and with following caspases-9 and -3-related...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2005.08.003
更新日期:2006-03-13 00:00:00
abstract::According to our previously proposed auto-addiction hypothesis of chronic anorexia nervosa, patients become addicted to an initial period of dieting through endogenous opioid mediated mechanisms. Morphine causes hyperactivity and anorexia in the mouse, symptoms of anorexia nervosa but responses opposite to those of mo...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(87)90457-7
更新日期:1987-08-10 00:00:00
abstract::The effects of methadone and morphine on fetal behavior were studied following their administration to either the mother (5micrograms/kg/min) or fetus (0.5micrograms/kg maternal wt./min) using the chronically-instrumented pregnant ewe model. Fourteen unanesthetized, unrestrained pregnant ewes between 130-141 days gest...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(83)90584-2
更新日期:1983-01-01 00:00:00
abstract::Coxsackievirus B3 (CVB3) is a major pathogen for acute and chronic viral myocarditis. The aim of this study was to investigate the antiviral effects of sophoridine, an alkaloid extracted from Chinese medicinal herb, Sophora flavescens, against CVB3, and the underlying pharmacokinetics. First, we determined the antivir...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2005.09.034
更新日期:2006-03-20 00:00:00
abstract::Reports indicate that the administration of tyrosine, the precursor amino acid for catecholaminergic neurotransmitters, may be beneficial under conditions of physiologic stress. We studied the effects of tyrosine on vulnerability to ventricular arrhythmia in conscious pigs with healing myocardial infarcts, and sham op...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(91)90583-w
更新日期:1991-01-01 00:00:00
abstract::A series of studies were conducted to determine the effects of leucine-(leu-) enkephalin and methionine-(met-) enkephalin on perfusion pressure. These experiments utilized isolated perfused femoral arterial preparations in pentobarbital-anesthetized cats. The enkephalins were administered intraarterially into the femo...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(82)90047-9
更新日期:1982-10-11 00:00:00
abstract::Autism spectrum disorder (ASD) is a neurodevelopmental condition characterized by symptoms that include social communication impairments, interaction deficits, and repetitive and stereotyped behaviors. Recent studies have suggested that imbalanced cytokine levels are associated with impaired behavioral outcomes in ind...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2019.116930
更新日期:2019-11-15 00:00:00
abstract:AIMS:The mechanism of cough hypersensitivity induced by particulate matter 2.5 (PM2.5) remains elusive. The current study was designed to explore the effect of transient receptor potential vanilloid-1 (TRPV1) on cough hypersensitivity in airway and central nervous system. MAIN METHODS:The PM2.5-induced chronic cough m...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2016.02.064
更新日期:2016-04-15 00:00:00
abstract:AIMS:Peptides and a dysregulated immune system play a role in the pathophysiology of autism. Dysfunctions in prolyl endopeptidase (PEP) and dipeptidyl peptidase IV (DPP-IV) may underpin both the peptidergic and immune alterations in autism. The aims of this study are to: (i) delineate serum PEP and DPP-IV enzyme activi...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2015.07.003
更新日期:2015-09-01 00:00:00
abstract::We studied Na,K-ATPase mRNA expression in cardiomyopathic (Bio 14.6) and normal (F1b) Syrian hamster ventricles. In Northern blot analysis, Na,K-ATPase alpha 1, alpha 2, alpha 3 and beta 1 isoform mRNAs were detected in 3-week-old Bio 14.6 and F1b hamster ventricles. We then investigated the expression of alpha 1 subu...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(94)00776-4
更新日期:1994-01-01 00:00:00
abstract::Histidine decarboxylase (HDC) activity and histamine content were measured in endoscopic gastric biopsy specimens of 19 control subjects with normogastrinemia and 6 patients with hypergastrinemia. In controls, the HDC activity was 3 fold higher in fundic mucosa (120 +/- 13 fmol/min/mg protein, mean +/- S.E.) than in a...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(91)90424-a
更新日期:1991-01-01 00:00:00
abstract:AIMS:This study's purpose was to evaluate the effect of ultrasound in air at a frequency of 0.04MHz and an intensity of 50mW/cm2 on neural differentiation of hBM-MSCs in vitro and on neurogenesis in an ischemic stroke model. MATERIALS AND METHODS:hBM-MSCs were exposed to 0.04MHz ultrasound and then compared with no ex...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2016.08.029
更新日期:2016-11-15 00:00:00
abstract::The metabolism and disposition of N-hydroxy-3,4-methylenedioxyamphetamine (N-OH MDA) was studied by utilizing rat liver slices as well as by intravenous pharmacokinetic studies in rats. In the liver slice experiments, N-OH MDA (16 micrograms/ml) was incubated with rat liver slices and the disappearance of N-OH MDA and...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(94)00726-8
更新日期:1994-01-01 00:00:00
abstract::Nitric oxide (NO) may play an important regulatory role in airway function. We have, thus, investigated in vitro whether epithelium derived NO may modulate cholinergic neurotransmission, via release of NO in guinea pig trachea, by using L-arginine (L-ARG), a precursor of NO synthesis, and L-N(G)-nitro-arginine-methyl-...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(95)00053-9
更新日期:1995-02-17 00:00:00
abstract::The effects of melatonin treatment and pituitary transplants on serum total and free cholesterol levels, cholesterol esterification index, phospholipid levels and prolactin, thyroid-stimulating hormone (TSH), thyroxine (T4) and triiodothyronine (T3) levels were examined in rats. Male rats were grafted an anterior pitu...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/s0024-3205(97)00613-9
更新日期:1997-01-01 00:00:00
abstract::Tissue copper levels of brindled (Mobr) mice and normal litter-mates after single and repeated dosing with CuCl2 and/or D-penicillamine are examined, together with a study of the cytosol distribution of copper after CuCl2 treatment. The results confirm that the mutant mouse kidney is capable of extensive copper accumu...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(82)90326-5
更新日期:1982-08-02 00:00:00
abstract::A time course study on the effects of an interferon inducing agent, polyriboinosinic polyribocytidylic acid (poly rIrC) on the hepatic cytochrome P-450 dependent progesterone metabolism was performed. Administration of a single dose of poly rIrC (10 mg/kg i.p.) to adult male Wistar rats caused a time dependent effect ...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(93)90029-3
更新日期:1993-01-01 00:00:00
abstract::The important immunological activities of Thymosin alpha 1 (T alpha 1), a peptide derived from the thymus, led to its use in combination therapies in cancer patients. Prothymosin alpha (ProT alpha) is a highly acidic polypeptide, first isolated as the putative precursor of T alpha 1. However ProT alpha is now known to...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(96)00157-9
更新日期:1996-01-01 00:00:00
abstract::This review aims to systematically review and synthesize scientific evidence for the influence of air pollution exposure and outdoor exercise on health. We conducted a literature search in the PubMed, Cochrane, EMBASE, and Web of Science for articles that evaluated the combination effect of air pollution exposure and ...
journal_title:Life sciences
pub_type: 杂志文章,meta分析
doi:10.1016/j.lfs.2018.12.036
更新日期:2019-02-01 00:00:00
abstract::Endothelin-1 (ET-1) is produced from its precursor, big endothelin-1 (BigET-1), by a putative endothelin-converting enzyme (ECE), but it is not known whether the enzyme is present in the brain. This study was conducted to examine the central hemodynamic effects of BigET-1 and to indirectly determine the presence of an...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(91)90491-s
更新日期:1991-01-01 00:00:00
abstract:AIMS:To characterize the effects of a calorie matched high-fat diet (HFD) on spontaneous physical activity (SPA), body weight, inflammatory status and expression of genes related to energy homeostasis in hypothalamus of mice. MAIN METHODS:C57Bl/6 mice (n=5 per group) were fed a control diet (16.5% calories from fat) -...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2017.04.017
更新日期:2017-06-15 00:00:00
abstract::The impact of low level lead exposure on human central nervous system function is a major public health concern. This study addresses the inhibition of the cation pump enzyme Na, K-ATPase by low level lead. Human brain tissue was obtained at autopsy and frozen until use. Brain homogenates were preincubated with PbCl2 ...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(91)90148-5
更新日期:1991-01-01 00:00:00
abstract::Met-enkephalin, administered microiontophoretically, produced a greater increase in firing in cells in area CA 3-4 in the hippocampus of both young and aged Fisher 344 rats than it did in the CA 1 area. Furthermore, the effect of met-enkephalin on neuronal firing rates was not as great in old rats as it was in young r...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/0024-3205(87)90360-2
更新日期:1987-01-12 00:00:00
abstract::The adverse effects of prenatal nicotine and alcohol exposure on human reproductive outcomes are a major scientific and public health concern. In the United States, substantial percentage of women (20-25%) of childbearing age currently smoke cigarettes and consume alcohol, and only a small percentage of these individu...
journal_title:Life sciences
pub_type: 杂志文章
doi:10.1016/j.lfs.2017.12.010
更新日期:2018-02-01 00:00:00