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Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study
The scientific insights gained from the severe acute respiratory syndrome (SARS) and the middle east respiratory syndrome (MERS) outbreaks are...
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Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations
ContextMalaria remains a significant global health challenge with emerging resistance to current treatments. Plasmodium falciparum glutathione...
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Spatial Correlation in Typical Binary Polycondensation Systems: An Essential Extension of the Kirkwood-Buff Theory
W e present the isothermal susceptibility( χ T ) for the typical binary polycondensation system of A f -B g type, and relate χ T to the weight-average degree...
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BaO Variation Effect on Crystallization Kinetics of SrO-SiO2-B2O3-ZrO2 Glasses
In the present investigation, BaO effect is studied on the crystallization kinetics of (40-x)SrO-xBaO-45SiO 2 -10B 2 O 3 -ZrO 2 (x = 0, 10, 20, 30, 40 mol...
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Coating of Al–X (X = Mg, Ga, Si) Alloys Nanosurface with Organic Corrosion Inhibitors Using TD-DFT Approach: Intra-Atomic and Interatomic Investigation through Langmuir Adsorption Study
AbstractThe adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum...
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Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations
Using the density functional theory method, hydrogen storage capacity for Yttrium doped fullerene has been studied. Bonding of Y atom with that of C 30 ...
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Molecular-docking electrolytes enable high-voltage lithium battery chemistries
Ideal rechargeable lithium battery electrolytes should promote the Faradaic reaction near the electrode surface while mitigating undesired side...
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CO2 capturing in cross T-junction microchannel using numerical and experimental approach
Numerical and experimental studies were carried out for the analysis of hydrodynamics and volumetric mass transfer coefficient (k L a) in a cross-T...
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Spectroscopic, DFT investigation and active site analysis of 2,2-diphenyl-1,3-propanediol against estrogen receptor EPR gamma
The compound 2,2-diphenyl-1,3-propanediol (22D13P) was very useful in the development of anti-breast cancer. The FT-IR, 13 C and 1 H-NMR spectra of...
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Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
3D-QSAR models were established using 52 compounds of pyrazolopyrimidine analogues with multiple substituents. We studied the relationship between...
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Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications
A new lattice model is designed to be suitable for simulating low-molecular-weight block copolymer (BCP) melts currently used in experiments to...
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Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study
The current study attempted to evaluate the potential of fifty-three (53) natural compounds as Nipah virus attachment glycoprotein (NiV G) inhibitors...
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Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches
Nod-like receptor protein 3 (NLRP-3), is an intracellular sensor that is involved in inflammasome activation, and the aberrant expression of NLRP3 is...
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Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations
ContextAs a member of a large family of proteins that together regulate various aspects of cell growth and development, the epidermal growth factor...
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De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico
This work presents the synthesis of 12 phenol and chromone derivatives, prepared by the analogs, and the possibility of conducting an in silico study...
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Investigation of the depolymerization process of hydrothermal gasification natural rubber with ReaxFF-MD simulation and DFT computation
This study targets the research gap of degradation mechanism in hydrothermal gasification of recycling waste rubber. The depolymerization process of...
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Synthesis of high-performance Ni/Ce0.8Zr0.2O2 catalyst via co-nanocasting method for ethanol dry reforming
A Ni/Ce 0.8 Zr 0.2 O 2 catalyst (NiCeZr-N) was synthesized by a facile co-nanocasting technique for syngas production from ethanol dry reforming. In...
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Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors
ContextThe Hedgehog (Hh) signaling pathway is a crucial regulator of various cellular processes. Dysregulated activation of the Smoothened (SMO)...
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Method of Using Raman Spectroscopy to Understand the Conformation of Fibrous Proteins
Raman spectroscopy has been widely used in the research of fibrous proteins because of the insensitivity to moisture, less amount of sample, and...
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Influence of Eu3+ Ions on Elastic Moduli and Microhardness of Zinc-boro-soda-lime-silica Glass System
This study focuses on zinc-boro-soda-lime-silica (ZnO − B 2 O 3 − SLS) glasses produced through fast-cooling melt-quenching. The influence of Eu 3+ ions...