Molecular Simulation of Cement-Based Materials and Their Properties

Bahraq, Ashraf A.; Al‐Osta, Mohammed A.; Al‐Amoudi, Omar S. Baghabra; Obot, I.B.; Maslehuddin, Mohammed; Ur-Rehman, Habib; Saleh, Tawfik A.

doi:10.1016/j.eng.2021.06.023

Cited by 25 publications

(7 citation statements)

References 140 publications

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“…From the Rg pattern, it is clear that orientin‐αGS complex showed lower Rg levels than free αGS, demonstrating the slight conformational variations throughout the simulation. This lower Rg makes it clear that the complex was more compact [38] …”

Section: Resultsmentioning

confidence: 99%

“…This lower Rg makes it clear that the complex was more compact. [38] MM/GBSA based free energy calculations for CGFs MM/GBSA method is a common approach to assessing the binding free energy of compounds to enzymes. This method is usually based on MD simulations of the ligand/receptor complex and has been performed on a great number of systems with variable achievement.…”

Section: Simulations Analysismentioning

confidence: 99%

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The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies

2023

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Inhibition of intestinal α‐glucosidase (αGS), a crucial enzyme in carbohydrate digestion, is an effective therapeutic approach for diabetes mellitus treatment. The C‐glycosylflavonoids (CGFs) are natural compounds with antioxidant, antidiabetic, and anti‐inflammatory activities. The present work seeks an alternative compound among CGFs that can control the blood glucose level by inhibiting αGS enzyme activity. Therefore, ten CGFs were selected and carried out the docking to αGS. The docking outcomes proposed that among selected CGFs, the orientin compound can successfully interact with the key residues of Asp215, Glu277, Asp352, Arg442, and Arg446. Of them, the orientin compound with docking energy of −6.11 Kcal/mol, was subsequently subjected to molecular dynamics simulation (MDs), and in vitro investigation. MDs results indicated that orientin formed a stable complex with αGS enzyme. We also performed molecular mechanics generalized Born and surface area (MM/GBSA) free energy calculation manner on all chosen CGFs along with miglitol as reference. The IC50 value of orientin for αGS inhibition with competitive mode was found to be 0.13 mg/ml. The results highlight that orientin can be considered as a possible compound in treating DM via αGS inhibition. However, further in vitro and in vivo analyses are required to confirm this claim.

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Section: Resultsmentioning

confidence: 99%

Section: Simulations Analysismentioning

confidence: 99%

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies

2023

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“…Many properties have been computed using these techniques (see recent reviews, e.g. [129][130][131]), also for cement phases beyond C -S -H [132][133][134][135]. In the context of self-healing concrete, albeit not for MICP, the most relevant efforts are those concerned with interfacial properties and interactions between cement minerals and other phases, typically organic ones.…”

Section: Models At Molecular Scalementioning

confidence: 99%

Advancements in bacteria based self-healing concrete and the promise of modelling

Bagga

Hamley-Bennett

Alex

et al. 2022

Construction and Building Materials

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“…We can determine the molecules' location, energy, and intermolecular interactions through computation and analysis. 21,22 It is not advantageous for academics to investigate the pertinent mechanisms throughout the cement hydration process because of the complicated structure of cement. As a result, several researchers have examined the mechanism of interaction between polymers and cement using MD simulations.…”

Section: Introductionmentioning

confidence: 99%

High‐temperature resistant copolymer oil well cement retarder: Synthesis, assessment of performance, and mechanism of retardation

Bian,

Ye,

Zheng

et al. 2024

J of Applied Polymer Sci

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This work used aqueous solution free radical polymerization to create polymers of 2‐acrylamide‐2‐methylpropane sulfonic acid, itaconic acid, and allyl polyoxyethylene ether as a high‐temperature resistant retarder (APMS/IA/APEG, from now on referred to as AIA). Gel permeation chromatography, fourier transform infrared (FTIR), proton nuclear magnetic resonance (1HNMR), and thermo‐gravimetric analysis (TG) were used to characterize their molecular structure and characteristics. Tests were conducted on the thickening time, rheological characteristics, and compressive strength of AIA in cement slurries. The cement slurry thickened for 276 min at 180°C during the test, and the cement stone's 24‐h compressive strength was consistently more than 20 MPa. The hydration products were analyzed using x‐ray diffractometer and scanning electron microscopy methods, which were then coupled with molecular dynamics simulations to elucidate the AIA retarding mechanism. When AIA is added to a cement slurry, it forms a chelate structure with Ca2+ and a strong adsorption layer on the surfaces of the cement particles. This stops the cement from hydrating. The AIA side chain, APEG, can wrap the active group in AIA at low temperatures. AIA exposes more adsorption groups because of the APEG chains stretching at higher temperatures. AIA can, therefore, be used for deep well operations at high temperatures.

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Molecular Simulation of Cement-Based Materials and Their Properties

Cited by 25 publications

References 140 publications

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies

Advancements in bacteria based self-healing concrete and the promise of modelling

High‐temperature resistant copolymer oil well cement retarder: Synthesis, assessment of performance, and mechanism of retardation

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Molecular Simulation of Cement-Based Materials and Their Properties

Cited by 25 publications

References 140 publications

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC50 Studies

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC50 Studies

Advancements in bacteria based self-healing concrete and the promise of modelling

High‐temperature resistant copolymer oil well cement retarder: Synthesis, assessment of performance, and mechanism of retardation

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Product

Resources

About

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies

The Potential of C‐Glycosylflavonoids as α‐Glucosidase Inhibitors Determined by Virtual Screening, Molecular Docking, Molecular Dynamics, and IC₅₀ Studies