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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...
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD
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Keto-enol Tautomerism of hydroxy-substituted arenes: Theoretical study and experimental consequences
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Pathogenic variants in the fibronectin type III domain of leptin receptor: Molecular dynamics simulation and structural analysis
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A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents
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Investigation on the effect of Co doping on structure, electronic, and hydrogen storage properties of Mg2FeH6
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Brussonol and komaroviquinone as inhibitors of the SARS-CoV-2 Omicron BA.2 variant spike protein: A molecular docking, molecular dynamics, and quantum biochemistry approach
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Unraveling Interleukin-1β inhibition: Computational insights into anti-inflammatory compound selection for inflammatory disorders
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Molecular networks via reduced reverse degree approach
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Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation
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Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models
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Absorption study of fat-soluble vitamins into dipalmitoylphosphatidylcholine (DPPC) bilayer by MD simulations
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