Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: An in silico molecular modeling approach in battling the COVID-19 outbreak
Background At present, the entire world is in a war against COVID-19 pandemic which has
gradually led us toward a more compromised “new normal” life. SARS-CoV-2, the …
gradually led us toward a more compromised “new normal” life. SARS-CoV-2, the …
Structural modelling and in silico pharmacology of β-carboline alkaloids as potent 5-HT1A receptor antagonists and reuptake inhibitors
Abstract Serotonin (5-HT) antagonists and reuptake inhibitors (SARIs) are atypical
antidepressants for managing major depressive disorder. They are oftentimes applied as …
antidepressants for managing major depressive disorder. They are oftentimes applied as …
phytochemdb: a platform for virtual screening and computer-aided drug designing
The phytochemicals of medicinal plants are regarded as a rich source of diverse chemical
spaces that have been used as supplements and alternative medicines in the millennium …
spaces that have been used as supplements and alternative medicines in the millennium …
Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions
Abstract Background Hepatitis C virus (HCV) is considered a worldwide health problem
since it affects over 3% of the population and causes 300,000 fatalities per year. Chronic …
since it affects over 3% of the population and causes 300,000 fatalities per year. Chronic …
In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach
Abstract Background Hepatitis C virus (HCV) is a contagious disease that damages the liver
over time, eventually leading to cirrhosis and death. Chronic HCV infection is regarded as a …
over time, eventually leading to cirrhosis and death. Chronic HCV infection is regarded as a …
[HTML][HTML] In silico screening of potential Tumor necrosis factor alpha (TNF-α) inhibitors through molecular modeling, molecular docking, and pharmacokinetics …
The multifunctional cytokine TNF-α serves as a key biological mediator for several important
immune processes, such as inflammation, infection, and antitumor responses. It is crucial for …
immune processes, such as inflammation, infection, and antitumor responses. It is crucial for …
In silico design, drug-likeness and ADMET properties estimation of some substituted thienopyrimidines as HCV NS3/4A protease inhibitors
In this study, we established a QSAR model for studying the antiviral activity of substituted
thienopyrimidines derivatives as HCV NS3/4A protease inhibitors. We engaged in random …
thienopyrimidines derivatives as HCV NS3/4A protease inhibitors. We engaged in random …
Cheminformatics study of some indole compounds through QSAR modeling, ADME prediction, molecular docking, and molecular dynamic simulation to identify novel …
The hepatitis C virus is a viral disease that causes cirrhosis and hepatocellular carcinoma in
the liver. Since the virus's discovery, significant therapeutic advances have been made …
the liver. Since the virus's discovery, significant therapeutic advances have been made …
Investigation of Novel Imidazole Analogues with Terminal Sulphonamides as Potential V600E-BRAF Inhibitors Through Computational Approaches
Abstract The V600E-BRAF protein kinase is a promising and essential therapeutic target in
melanoma and other types of tumors. However, its resistance to known inhibitors, as well as …
melanoma and other types of tumors. However, its resistance to known inhibitors, as well as …
Structure-based design, drug-likeness, and pharmacokinetic studies of novel substituted pyrimidine derivatives as potent HCV NS3/A4 protease inhibitors
Hepatitis C virus (HCV) infection promotes death rates all over the world. HCV infection is
considered a drastic health problem over the world, affecting up to 3% of the population …
considered a drastic health problem over the world, affecting up to 3% of the population …