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In silico-guided exploration of SIRT6 modulation: Discovery of new fragments hits inhibitors
Sirtuin 6 (SIRT6) has recently gained significant attention due to its dual role in various cancers and its involvement in...
Unraveling the potential targeting activity of propolis against transcriptional regulator prfA from Listeria monocytogenes to combat listeriosis
Listeria monocytogenes is a causative agent for pernicious listeriosis outbreaks worldwide and it has attained more alertn...
Novel two variable-QSPR analysis for authentication and typification of vegetable oils
The main risk factors associated with an inadequate nutritional balance are dyslipidemia, high blood pressure, diabetes, h...
Characterization of a novel thermostable α-amylase from Calothrix sp. using in silico approaches
Cyanobacteria are a phylum of autotrophic photosynthetic microorganisms that inhabit both aquatic and terrestrial environm...
Oxygen reduction reaction catalyzed by C2N nanosheet doped with a phosphorous atom: Insights from DFT calculations
Due to the world's steady rise of energy consumption, the employment of innovative techniques and systems of energy produc...
Zwitterionic polymers as high-performance corrosion inhibitors: Ab-Initio quantum insights and experimental validation for iron-containing surfaces
The corrosion phenomenon is a severe problem in many industries. Metallurgical corrosion issues in the oil industry are fr...
Computational insights into Li cluster–based gas sensors
Air pollution and industrial emissions pose severe environmental and health hazards, with toxic gases like CO, NO, NO2, SO...
Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)
Chikungunya virus (CHIKV) is an arbovirus belonging to the Alphavirus genus and the Togaviridae family, responsible for a ...
Development of new inhibitor candidates for Sars-Cov-2 3CLpro (Main Protease): A molecular docking and molecular dynamics simulation study
Corona viruses are a class of single-stranded ribonucleic acid (RNA) viruses and have been classified into four types name...
DFT study of SF6 decomposition species adsorption on Ni-doped InSe Monolayer: Insights into gas sensing performance
SF6 insulation equipment is crucial for the reliable operation of power systems, with SF6 gas serving as the primary insul...
Phytochemicals from Bacopa monnieri as small molecule modulators of MARK4: A multi-modal strategy for preventing Alzheimer's disease-causing tau aggregation
Alzheimer's disease (AD) is the most common form of dementia and a progressive neurodegenerative disorder characterized by...
Engineering graphyne-supported single-atom catalysts for efficient nitrogen reduction to ammonia: First-principles investigation
Ammonia (NH3) is a vital nitrogen feedstock for producing fertilizers, pharmaceuticals, dyes, high-energy materials, and r...
Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulations
The Marburg virus (MARV) belongs to the order Mononegavirales, the family Filoviridae, and the genus Marburgvirus of virus...
Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectives
In the contemporary industrial landscape, there exists an ever-growing demand for crystal species that exhibit exceptional...
Comparative efficiency of structure activity relationship and proteochemometric modelling
At present, the computational search of biologically active compounds is a necessary stage in drug development [1]. The SA...
Hydrogen bond kinetics and their temperature dependence of biocompatibility-based choline amino acid ionic liquids
The greenhouse effect represents one of the most significant environmental challenges currently facing humanity. The burni...
Detection of toxic aldrin and chlordane molecules using β-arsenic phosphide nanotubes – a first-principles perspective
The insecticides aldrin and chlordane are part of the "Dirty Dozen," a group of persistent organic pollutants that have ra...
2D TiB2 monolayer as a promising anode material for high-performance magnesium-ion batteries
Over the past three decades, lithium-ion batteries (LIBs) have witnessed substantial adoption in consumer electronics [[1]...
Identification and deciphering novel compounds dynamics against DTYMK: A potential oncogene against pancreatic cancer
Pancreatic cancer is a deadly type of cancer that is characterized by its high death rate, quick onset, and poor prognosis...
Tailored enzyme expression modifies Shewanella oneidensis biofilms and increases current density
Biofilm formation is the most effective pathway for electron transfer to anodes in bioelectrochemical systems. However, th...
Establishment of a cell-free multi-enzyme cascade for the synthesis of UDP-GalNAc
Volume 89, 25 November 2025, Pages 20-28Author links open overlay panel, , , , Highlights•Multi-enzyme cascade developed f...
Single-cell proteins polyhydroxyalkanoates-rich microbial biomass from municipal and winery waste as potential additive for aquafeeds
This study evaluated single-cell protein production from PHA-rich mixed microbial cultures obtained from fermentation and ...
Effect of operating conditions on the microbial selection of P(3HB-co-3HV) producers in open continuous culture
Volume 89, 25 November 2025, Pages 40-50Author links open overlay panel, , , , , Highlights•PHA-producers enrichment in CS...
On-demand insulin manufacturing using cell-free systems with an "on-column" conversion approach
Volume 89, 25 November 2025, Pages 51-59Author links open overlay panel, , , , , , , Highlights•Successful "On-Column" Con...
Phenolic compounds fingerprints show distinct ligninolytic bacteria behaviours during technical lignins conversion
Lignins, one of the main components of plant cell wall, and by-products of certain industries (paper and wood industries,…...
Hac1p-based inverse secretory pathway engineering (Hi-SPE) of Pichia pastoris for improved glucose oxidase production
Volume 89, 25 November 2025, Pages 82-90Author links open overlay panel, , , , , , Highlights•Hi-SPE narrows target genes ...
Model-based engineering of Bacillus methanolicus towards de novo polyamine bioproduction from methanol
Volume 89, 25 November 2025, Pages 91-104Author links open overlay panel, , , , , , Highlights•First proof-of-concept mode...
Conditional guide RNA deactivation by mRNA and small molecule triggers in Saccharomyces cerevisiae
CRISPR interference (CRISPRi) technologies have revolutionized bioengineering by providing precise tools for gene expressi...
Using control bias to identify initial targets for bioproduction improvement
Sensitivity analysis of bioprocess metabolic reaction networks analysis allows the prediction of system parameters such as...
Biology-aware machine learning for culture medium optimization
Volume 89, 25 November 2025, Pages 141-151Author links open overlay panel, Highlights•Build an ML-guided platform for opti...
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