In silico study of carvone derivatives as potential neuraminidase inhibitors
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3619-6
Abstract: Recent outbreaks of highly pathogenic influenza strains have highlighted the need to develop new anti-influenza drugs. Here, we report an in silico study of carvone derivatives to analyze their binding modes with neuraminidase (NA) active… read more here.
Keywords: silico study; derivatives potential; study carvone; carvone derivatives ... See more keywords
Spectrofluorimetric Approach for Quantification of Cyclizine in the Presence of its Toxic Impurities in Human Plasma; in silico Study and ADMET Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of fluorescence"
DOI: 10.1007/s10895-022-02897-3
Abstract: Cyclizine (CYZ); an antiemetic compound; is widely misused for its euphoric or hallucinatory effects, either by oral or intravenous routes. The concomitant abuse of CYZ among addicted adolescents contributes to neuromuscular disorders that are life-threatening.… read more here.
Keywords: silico study; cyclizine; human plasma; plasma ... See more keywords
In silico study of porphyrin-anthraquinone hybrids as CDK2 inhibitor
Sign Up to like & getrecommendations! Published in 2017 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2016.12.005
Abstract: Cyclin-Dependent Kinases (CDKs) are known to play crucial roles in controlling cell cycle progression of eukaryotic cell and inhibition of their activity has long been considered as potential strategy in anti-cancer drug research. In the… read more here.
Keywords: silico study; cdk2 inhibitor; porphyrin anthraquinone; anthraquinone hybrids ... See more keywords
The potential of natural product vs neurodegenerative disorders: In silico study of artoflavanocoumarin as BACE-1 inhibitor
Sign Up to like & getrecommendations! Published in 2018 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.10.015
Abstract: Increasing evidence suggests the beneficial impact of flavonoid-rich nutrition on normal cognitive function. It has been revealed that flavonoids can slow neurodegenerative processes in situations such as Alzheimer's disease (AD). The β-secretase (BACE-1) is one… read more here.
Keywords: bace; silico study; study; study artoflavanocoumarin ... See more keywords
In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools
Sign Up to like & getrecommendations! Published in 2021 at "Computers in Biology and Medicine"
DOI: 10.1016/j.compbiomed.2021.104818
Abstract: Background This world is currently witnessing a pandemic outbreak of 'COVID-19' caused by a positive-strand RNA virus 'SARS-CoV-2’. Millions have succumbed globally to the disease, and the numbers are increasing day by day. The viral… read more here.
Keywords: silico study; mutated spike; study selective; spike protein ... See more keywords
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138193
Abstract: The emerging paradigm shift from ‘one molecule, one target, for one disease’ towards ‘multi-targeted small molecules’ has paved an ingenious pathway in drug discovery in recent years. We extracted this idea for the investigation of… read more here.
Keywords: silico study; selected organosulfur; drug; organosulfur compounds ... See more keywords
In silico study of febuxostat analogs as inhibitors of xanthine oxidoreductase: A combined 3D-QSAR and molecular docking study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.01.017
Abstract: Abstract We explored molecular docking and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model of 107 xanthine oxidoreductase (XOR) inhibitors containing a phenyl-substituted five-membered heterocycle. Molecular-docking results showed that Arg880, Phe914, and Phe1009 might be potential… read more here.
Keywords: molecular docking; xanthine oxidoreductase; silico study; study ... See more keywords
In Silico Study and Pharmacological Evaluation of Eplerinone as an Anti-Alzheimer’s Drug in STZ-Induced Alzheimer’s Disease Model
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01381
Abstract: Alzheimer’s disease (AD) is the neurodegenerative disorder characterized by impairment of higher intellectual dysfunctions associated with changes in the cognitive, behavioral, and social activities. Aim of the study: The current study was designed to evaluate… read more here.
Keywords: silico study; alzheimer disease; group; study ... See more keywords
The novel selective inhibitors of cyclin-dependent kinase 4/6: in vitro and in silico study
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-024-71865-7
Abstract: One of the main regulators in the cell cycle is cyclin-dependent kinase 4 and 6 (CDK4/6). FDA has approved CDK4/6 inhibitors for the treatment of patients with metastatic breast cancer. However, the development of selective… read more here.
Keywords: cyclin dependent; silico study; dependent kinase; silico ... See more keywords
In silico study on identification of novel MALT1 allosteric inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra07036b
Abstract: Paliperidone was screened as an effective and selective drug that can treat MALT1-driven cancer or autoimmune diseases. read more here.
Keywords: silico study; malt1; novel malt1; study identification ... See more keywords
In silico study of androgen receptor N-terminal domain and exploration of its modulators
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2024.2333454
Abstract: Abstract The androgen receptor (AR, Uniprot: P10275) signaling plays a key role in the progression of prostate cancer, various AR-related ligands have been reported to treat prostate cancer. However, some resistance mechanisms limited the treating… read more here.
Keywords: silico study; androgen receptor; terminal domain;