Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CLpro covalent inhibitors
JK Stille, J Tjutrins, G Wang, FA Venegas… - European journal of …, 2022 - Elsevier
Severe diseases such as the ongoing COVID-19 pandemic, as well as the previous SARS
and MERS outbreaks, are the result of coronavirus infections and have demonstrated the …
and MERS outbreaks, are the result of coronavirus infections and have demonstrated the …
[HTML][HTML] Structure-based approaches against COVID-19
TC Huang, KH Liang, TJ Chang, KF Hung… - Journal of the …, 2024 - journals.lww.com
Abstract The coronavirus disease 2019 (COVID-19) pandemic has had a major impact on
human life. This review highlights the versatile roles of both classical and modern structure …
human life. This review highlights the versatile roles of both classical and modern structure …
Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha
Inflammatory bowel disease is a chronic disorder of the large intestine with the prevalence of
approximately 400 cases in 100000, and it is rising day by day. However, several drugs like …
approximately 400 cases in 100000, and it is rising day by day. However, several drugs like …
Identification of probable inhibitors for the DNA polymerase of the Monkeypox virus through the virtual screening approach
Given the paucity of antiviral treatments for monkeypox disease, caused by the Monkeypox
virus (MPXV), there is a pressing need for the development/identification of new drugs to …
virus (MPXV), there is a pressing need for the development/identification of new drugs to …
Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an in-silico study
Recent findings have highlighted the essential role of dual leucine zipper kinase (DLK) in
neuronal degeneration. Saraswatharishta (SWRT), an ayurvedic formulation utilized in …
neuronal degeneration. Saraswatharishta (SWRT), an ayurvedic formulation utilized in …
Prediction of Rab5B inhibitors through integrative in silico techniques
Rab5B is a small monomeric G protein that regulates early endocytosis and controls
signaling pathways related to cell growth, survival, and apoptosis. Dysregulation of Rab5B …
signaling pathways related to cell growth, survival, and apoptosis. Dysregulation of Rab5B …
Withania somnifera extract reduces gastric cancerous properties through inhibition of gankyrin in cellular milieu produced by Helicobacter pylori and Epstein Barr …
Abstract Helicobacter pylori and Epstein Barr virus (EBV) are group1 carcinogens and their
role in Gastric cancer (GC) is well established. Previously we have shown that H. pylori and …
role in Gastric cancer (GC) is well established. Previously we have shown that H. pylori and …
[HTML][HTML] A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor
F Zare, E Ataollahi, P Mardaneh, A Sakhteman… - Scientific Reports, 2024 - nature.com
DPP4 inhibitors can control glucose homeostasis by increasing the level of GLP-1 incretins
hormone due to dipeptidase mimicking. Despite the potent effects of DPP4 inhibitors, these …
hormone due to dipeptidase mimicking. Despite the potent effects of DPP4 inhibitors, these …
[HTML][HTML] Computational studies indicated the effectiveness of human metabolites against SARS-CoV-2 main protease
To fight against the devastating coronavirus disease 2019 (COVID-19), identifying robust
anti-SARS-CoV-2 therapeutics from all possible directions is necessary. To contribute to this …
anti-SARS-CoV-2 therapeutics from all possible directions is necessary. To contribute to this …