Chandrabose Selvaraj
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View article: Ecotoxicological effects of titanium dioxide nanoparticles on the freshwater mussel Lamellidens marginalis: physiological disruption, oxidative stress, and ecological implications
Ecotoxicological effects of titanium dioxide nanoparticles on the freshwater mussel Lamellidens marginalis: physiological disruption, oxidative stress, and ecological implications Open
Titanium dioxide nanoparticles (TiO2 NPs) are widely distributed in aquatic environments due to their extensive industrial and commercial applications. Several studies have reported the adverse effects of TiO2 NPs on aquatic organisms; how…
View article: Editorial: Molecular level atomistic and structural insights on biological macromolecules, inhibition, and dynamics studies
Editorial: Molecular level atomistic and structural insights on biological macromolecules, inhibition, and dynamics studies Open
EDITORIAL article Front. Mol. Biosci., 07 March 2024Sec. Molecular Biophysics Volume 11 - 2024 | https://doi.org/10.3389/fmolb.2024.1362215
View article: Explication of Pharmacological Proficiency of Phytoconstituents from <i>Adansonia digitata</i> Bark: An <i>In Vitro</i> and <i>In Silico</i> Approaches
Explication of Pharmacological Proficiency of Phytoconstituents from <i>Adansonia digitata</i> Bark: An <i>In Vitro</i> and <i>In Silico</i> Approaches Open
Compared to other drug discovery sources, traditional medicine has significantly contributed to developing innovative therapeutic molecules for preventive and curative medicine. The Baobab tree, also known as Adansonia digitata L., is sign…
View article: The oncogenic role of <scp>SAMMSON lncRNA</scp> in tumorigenesis: A comprehensive review with especial focus on melanoma
The oncogenic role of <span>SAMMSON lncRNA</span> in tumorigenesis: A comprehensive review with especial focus on melanoma Open
LncRNA Survival Associated Mitochondrial Melanoma Specific Oncogenic Non‐coding RNA (SAMMSON) is located on human chromosome 3p13, and its expression is upregulated in several tumours, including melanoma, breast cancer, glioblastoma and li…
View article: Assessing Leaching of Potentially Hazardous Elements from Cookware during Cooking: A Serious Public Health Concern
Assessing Leaching of Potentially Hazardous Elements from Cookware during Cooking: A Serious Public Health Concern Open
The intake of toxic metals from cooking utensils through food is of growing concern to the medical community. This intake poses serious risk to human health. In many developing countries, different types of contaminated metals scraps are u…
View article: Promoter–motif extraction from co-regulated genes and their relevance to co-expression using<i>E. coli</i>as a model
Promoter–motif extraction from co-regulated genes and their relevance to co-expression using<i>E. coli</i>as a model Open
Gene expression varies due to the intrinsic stochasticity of transcription or as a reaction to external perturbations that generate cellular mutations. Co-regulation, co-expression and functional similarity of substances have been employed…
View article: Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification
Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification Open
Glioblastoma Multiforme (GBM) is known to be by far the most aggressive brain tumor to affect adults. The median survival rate of GBM patient's is < 15 months, while the GBM cells aggressively develop resistance to chemo- and radiotherapy …
View article: Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the clinical treatment of Glioblastoma
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the clinical treatment of Glioblastoma Open
Glioblastoma (GBM) is a WHO Grade IV tumor with poor visibility, a high risk of comorbidity, and limited treatment options. Resurfacing from second-rate glioma was originally classified as either mandatory or optional. Recent interest in p…
View article: Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the clinical treatment of Glioblastoma
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the clinical treatment of Glioblastoma Open
Glioblastoma (GBM) is a WHO Grade IV tumor with poor visibility, a high risk of comorbidity, and limited treatment options. Resurfacing from second-rate glioma was originally classified as either mandatory or optional. Recent interest in p…
View article: Editorial: Novel Therapeutic Interventions Against Infectious Diseases: COVID-19
Editorial: Novel Therapeutic Interventions Against Infectious Diseases: COVID-19 Open
EDITORIAL article Front. Pharmacol., 14 March 2022Sec.Experimental Pharmacology and Drug Discovery https://doi.org/10.3389/fphar.2022.852078
View article: Editorial: Molecular Studies of Covid-19 Chemistry
Editorial: Molecular Studies of Covid-19 Chemistry Open
Citation: Capasso D, Di Gaetano S, Selvaraj C and Pedone E (2021) Editorial: Molecular Studies of Covid-19 Chemistry. Front. Chem. 9:729142. doi: 10.3389/fchem.2021.729142
View article: Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations
Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations Open
Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agoni…
View article: Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19
Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19 Open
Coronavirus disease (COVID)-19 is the leading global health threat to date caused by a severe acute respiratory syndrome coronavirus (SARS-CoV-2). Recent clinical trials reported that the use of Bruton’s tyrosine kinase (BTK) inhibitors to…
View article: Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study
Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study Open
Coronavirus disease 2019 (COVID-19) has spread rapidly throughout the globe. The spectrum of disease is broad but among hospitalized patients with COVID-19, respiratory failure from acute respiratory distress syndrome is the leading cause …
View article: Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease
Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease Open
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), raised global health and economic concerns. Phylogenetically, SARS-CoV-2 is closely related to SARS-CoV, and both encode the …
View article: High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3
High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3 Open
SARS-CoV-2 encodes the Mac1 domain within the large nonstructural protein 3 (Nsp3), which has an ADP-ribosylhydrolase activity conserved in other coronaviruses. The enzymatic activity of Mac1 makes it an essential virulence factor for the …
View article: Computational Studies Reveal Piperine, the Predominant Oleoresin of Black Pepper (<i>Piper nigrum</i>) as a Potential Inhibitor of SARS-CoV-2 (COVID-19)
Computational Studies Reveal Piperine, the Predominant Oleoresin of Black Pepper (<i>Piper nigrum</i>) as a Potential Inhibitor of SARS-CoV-2 (COVID-19) Open
In this study, we screened 26 bioactive compounds present in various spices for activity against SARS-CoV-2 using molecular docking.Results showed that piperine, present in black pepper had a high binding affinity (-7.0 kCal/mol) than aden…
View article: Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants – <i>Withania somnifera</i> (Ashwagandha), <i>Tinospora cordifolia</i> (Giloy) and <i>Ocimum sanctum</i> (Tulsi) – a molecular docking study
Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants – <i>Withania somnifera</i> (Ashwagandha), <i>Tinospora cordifolia</i> (Giloy) and <i>Ocimum sanctum</i> (Tulsi) – a molecular docking study Open
COVID-19 (Coronavirus disease 2019) is a transmissible disease initiated and propagated through a new virus strain SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus-2) since 31st December 2019 in Wuhan city of China and the infecti…
View article: Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19
Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19 Open
The recent pandemic caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) calls the whole world into a medical emergency. For tackling Coronavirus Disease 2019 (COVID-19), researchers from around the world are swiftly work…
View article: Selectins—The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules—A Review
Selectins—The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules—A Review Open
Selectins belong to a group of adhesion molecules that fulfill an essential role in immune and inflammatory responses and tissue healing. Selectins are glycoproteins that decode the information carried by glycan structures, and non-covalen…
View article: Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target
Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target Open
The 2019-novel coronavirus (nCoV) has caused a global health crisis by causing coronavirus disease-19 (COVID-19) pandemic in the human population. The unavailability of specific vaccines and anti-viral drug for nCoV, science demands sincer…
View article: CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity Open
The strengths and limitations of the consensus predictions were discussed with example chemicals; then, the models were implemented into the free and open-source OPERA application to enable screening of new chemicals with a defined applica…