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Free Energy Landscape (FEL) for apoprotein, epinephrine interacted protein and norepinephrine interacted protein (in order)
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G-protein–coupled receptors are integral membrane proteins involved in signal transduction pathways, making them an appealing drug targets for a wide spectrum of diseases. The previous literature reports provide an evidence that catecholamine regulates metastasis by actuating the β2-adrenergic receptor (β-2AR). Molecular dynamics simulations were c...
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Circadian rhythms govern a multitude of physiologic processes, both on a cell-intrinsic level and systemically, through the coordinated function of multi-organ biosystems. One such system—the adrenergic system—relies on the catecholamine neurotransmitters, adrenaline and noradrenaline, to carry out a range of biological functions. Production of the...
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... Using gmx rmsd and gmx rmsf, the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses were computed. RMSF is a calculation of individual residue flexibility, or how much a given residue moves (fluctuates) during a simulation, and it reflects positional changes between complete structures over time [35,36]. ...
COVID-19 which is caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) has been declared pandemic in 2019. Though there is development of vaccines but there is an emergence requirement of drugs against SARS-CoV-2. Antiviral peptides can be rationally created and improved based on the known structures of viral proteins and their biological targets. In the given study, small peptide inhibitors with three amino acids are designed and docked against SARS-CoV-2 coronavirus using molecular docking approach. All the designed peptides bind at the active site but the highest binding affinity was observed for HisGluAsp. Molecular dynamics was performed to validate the stability and interactions of compound. The molecule has followed the druglikeness properties and with highest probability of being absorbed by the gastrointestinal tract. The results of the current investigation point to the possibility that the identified small peptides may prevent SARS-CoV-2 infection, although additional wet-lab tests are still required to confirm these results.
... The cellular mechanical characters define their response and sense to mechanical signals and have a significant effect on biological functions. Mechanotype or mechanical phenotype is the cellular instinct character that defines its potential to deform; softer cells deform more through mechanical load in comparison with stiffer cells [212]. Cells have viscose and elastic behaviors that are defined by three crucial types of cytokine proteins: microtubules, filamentous actin, and intermediate filaments [213]. ...
... According to preclinical statistics, epidemiological experiments confirm the notion that pharmacological hindrance of β-adrenergic signaling progresses tumor consequences. Retrospective tests of various cohorts revealed that tumor sufferers who are subjected to β-blockers were seemed to have decreased metastasis and enhanced survival [212]. Despite precious clinical results, the findings of these experiments are restricted to association and aren't able to show define or causality processes. ...
Mechano-transduction is the procedure of mechanical stimulus translation via cells, among substrate shear flow, topography, and stiffness into a biochemical answer. TAZ and YAP are transcriptional coactivators which are recognized as relay proteins that promote mechano-transduction within the Hippo pathway. With regard to healthy cells in homeostasis, mechano-transduction regularly restricts proliferation, and TAZ and YAP are totally inactive. During cancer development a YAP/TAZ - stimulating positive response loop is formed between the growing tumor and the stiffening ECM. As tumor developments, local stromal and cancerous cells take advantage of mechanotransduction to enhance proliferation, induce their migratory into remote tissues, and promote chemotherapeutic resistance. As a newly progresses paradigm, nanoparticle-conjunctions (such as magnetic nanoparticles, and graphene derivatives nanoparticles) hold significant promises for remote regulation of cells and their relevant events at molecular scale. Despite outstanding developments in employing nanoparticles for drug targeting studies, the role of nanoparticles on cellular behaviors (proliferation, migration, and differentiation) has still required more evaluations in the field of mechanotherapy. In this paper, the in-depth contribution of mechano-transduction is discussed during tumor progression, and how these consequences can be evaluated in vitro.
