Computational Biology and Chemistry This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

A bioinformatic analysis: Previous allergen exposure may support anti- SARS-CoV-2 immune response
Comput Biol Chem. 2023 Sep 20;107:107961. doi: 10.1016/j.compbiolchem.2023.107961. Online ahead of print.ABSTRACTCOVID-19, caused by infection with the SARS-CoV-2 has become a global health problem due to significant mortality rates; the exact pathophysiological mechanism remains uncertain. Articles reporting patient data are quite heterogeneous and have several limitations. Surviving patients develop a CD4 and CD8 T-cell response to the virus SARS-CoV-2 during COVID-19. Interestingly, pre-existing virus-reactive T-cells have been found in patients that were not infected before, suggesting some form of cross-reactivity or ...
Source: Computational Biology and Chemistry - October 3, 2023 Category: Bioinformatics Authors: Is ıl Kutluturk Karagöz Mucahit Kaya Ren é Rückert Nazli Bozman Vildan Kaya Halim Bayram Mustafa Y ıldırım Source Type: research

HADEG: A curated hydrocarbon aerobic degradation enzymes and genes database
Comput Biol Chem. 2023 Sep 28;107:107966. doi: 10.1016/j.compbiolchem.2023.107966. Online ahead of print.ABSTRACTDatabases of genes and enzymes involved in hydrocarbon degradation have been previously reported. However, these databases specialize on only a specific group of hydrocarbons and/or are constructed partly based on enzyme sequences with putative functions indicated by in silico research, with no experimental evidence. Here, we present a curated database of Hydrocarbon Aerobic Degradation Enzymes and Genes (HADEG) containing proteins and genes involved in alkane, alkene, aromatic, and plastic aerobic degradation a...
Source: Computational Biology and Chemistry - October 1, 2023 Category: Bioinformatics Authors: Jorge Rojas-Vargas Hugo G Castel án-Sánchez Liliana Pardo-L ópez Source Type: research

N-heterocyclic carbene based Bi-nuclear organoselenium compounds impart a mild biocidal potential compared to their ligands: Synthesis, characterization, computational studies
Comput Biol Chem. 2023 Sep 26;107:107963. doi: 10.1016/j.compbiolchem.2023.107963. Online ahead of print.ABSTRACTN-heterocyclic carbene (NHC) based compounds are remarkably known for astonishing biological potentials. Coordination of metal center with these compounds can substantially improve the biological potential for better efficacy. In this context, three binuclear azolium salts (L1-L3) and subsequent selenium adducts L1Se-L3Se were synthesized and assured through analytical techniques. Synthesized compounds were also simulated through computational approach and results were compared with experimental observations tha...
Source: Computational Biology and Chemistry - September 30, 2023 Category: Bioinformatics Authors: Ahmad Hassan Muhammad Adnan Iqbal Haq Nawaz Bhatti Muhammad Shahid Source Type: research

Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2
In this study, we analyzed the Mpro interaction with EbSe, its analogues, and its metabolites with Cys, GSH, and albumin by molecular docking. We also simulated the electronic structure of the generated molecules by density functional theory (DFT) and explored the stability of EbSe and one of its best derivatives, EbSe-2,5-MeClPh, in the catalytic pocket of Mpro through covalent docking and molecular dynamics. Our results show that EbSe and its analogues bound to GSH/albumin have larger distance between the selenium atom of the ligands and the sulfur atom of Cys145 of Mpro than the other compounds. This suggests that EbSe ...
Source: Computational Biology and Chemistry - September 25, 2023 Category: Bioinformatics Authors: Guilherme Schmitt Rieder Pablo Andrei Nogara Folorunsho Bright Omage T âmie Duarte Cristiane Lenz Dalla Corte Jo ão Batista Teixeira da Rocha Source Type: research