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Preparation and application of novel MIL-101(Cr) composite in liquid chromatographic separation of aromatic compounds: experimental and computational insights

Mikrochimica acta (1966), 2020-08, Vol.187 (8), p.471-471, Article 471

2020

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Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations

Structural chemistry, 2023-10, Vol.34 (5), p.1911-1925

2023

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Identification of Pyruvate Dehydrogenase E1 as a Potential Target against Magnaporthe oryzae through Experimental and Theoretical Investigation

International journal of molecular sciences, 2021-05, Vol.22 (10), p.5163

2021

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Exploring the Resistance Mechanisms of Distal D835V Mutation in FLT3 to Inhibitors

Oxidative medicine and cellular longevity, 2022, Vol.2022, p.3720026-12

2022

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Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations

Journal of molecular modeling, 2022-01, Vol.28 (1), p.9-9, Article 9

2022

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Computational Approaches for Elucidating Protein-Protein Interactions in Cation Channel Signaling

Current drug targets, 2020-01, Vol.21 (2), p.179

2020

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Structural requirement of RARγ agonism through computational aspects

Journal of molecular modeling, 2023-04, Vol.29 (4), p.108-108, Article 108

2023

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The influence of cement proportion and curing age on the mixed mode I-II fracture characteristics of cement soil

Frontiers in materials, 2024-01, Vol.10

2024

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Emerging role of graphene oxide as sorbent for pesticides adsorption: Experimental observations analyzed by molecular modeling

Journal of materials science & technology, 2021-02, Vol.63, p.192-202

2021

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Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Computational materials science, 2020-06, Vol.179, p.109677, Article 109677

2020

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Computational insights into the sorption mechanism of environmental contaminants by carbon nanoparticles through molecular dynamics simulation and density functional theory

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.2738-27319

2020

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Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (43), p.24147-24164

2019

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Functional mesoporous silica nanoparticles for delivering nimesulide with chiral recognition performance

Microporous and mesoporous materials, 2020-03, Vol.294, p.109862, Article 109862

2020

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Selectivity mechanism of GRK2/5 inhibition through in silico investigation

Computational biology and chemistry, 2022-12, Vol.101, p.107786-107786, Article 107786

2022

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Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification

European journal of medicinal chemistry, 2020-05, Vol.193, p.112235-112235, Article 112235

2020

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Overcoming Taxol-resistance in A549 cells: A comprehensive strategy of targeting P-gp transporter, AKT/ERK pathways, and cytochrome P450 enzyme CYP1B1 by 4-hydroxyemodin

Biochemical pharmacology, 2020-01, Vol.171, p.113733, Article 113733

2020

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Perspective of structural flexibility on selective inhibition towards CYP1B1 over CYP1A1 by α-naphthoflavone analogs

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (36), p.223-2246

2021

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Uncovering the selectivity mechanism of phosphodiesterase 7A/8A inhibitors through computational studies

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.1177-11781

2024

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Selectivity mechanism of BCL-XL/2 inhibition through in silico investigation

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (28), p.17105-17115

2022

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In silico investigation of the selectivity mechanism of A 1 AR and A 2A AR antagonism

New journal of chemistry, 2022-11, Vol.46 (43), p.20643-20657

2022

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investigation of the selectivity mechanism of AAR and AAR antagonism

New journal of chemistry, 2022-11, Vol.46 (43), p.2643-2657

2022

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In silico investigation of the selectivity mechanism of A1AR and A2AAR antagonism

New journal of chemistry, 2022-10, Vol.46 (43), p.20643-20657

2022

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Target recognition and network pharmacology for revealing anti-diabetes mechanisms of natural product

Journal of computational science, 2020-09, Vol.45, p.101186, Article 101186

2020

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Selectivity mechanism of muscarinic acetylcholine receptor antagonism through in silico investigation

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.26269-26287

2022

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An amino-functionalized magnetic framework composite of type Fe3O4-NH2@MIL-101(Cr) for extraction of pyrethroids coupled with GC-ECD

Mikrochimica acta (1966), 2018-02, Vol.185 (2), p.1-8, Article 125

2018

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Preparation and application of novel MIL-101(Cr) composite in liquid chromatographic separation of aromatic compounds: experimental and computational insights

Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations

Identification of Pyruvate Dehydrogenase E1 as a Potential Target against Magnaporthe oryzae through Experimental and Theoretical Investigation

Exploring the Resistance Mechanisms of Distal D835V Mutation in FLT3 to Inhibitors

Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations

Computational Approaches for Elucidating Protein-Protein Interactions in Cation Channel Signaling

Structural requirement of RARγ agonism through computational aspects

The influence of cement proportion and curing age on the mixed mode I-II fracture characteristics of cement soil

Emerging role of graphene oxide as sorbent for pesticides adsorption: Experimental observations analyzed by molecular modeling

Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Computational insights into the sorption mechanism of environmental contaminants by carbon nanoparticles through molecular dynamics simulation and density functional theory

Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity

Functional mesoporous silica nanoparticles for delivering nimesulide with chiral recognition performance

Selectivity mechanism of GRK2/5 inhibition through in silico investigation

Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification

Overcoming Taxol-resistance in A549 cells: A comprehensive strategy of targeting P-gp transporter, AKT/ERK pathways, and cytochrome P450 enzyme CYP1B1 by 4-hydroxyemodin

Perspective of structural flexibility on selective inhibition towards CYP1B1 over CYP1A1 by α-naphthoflavone analogs

Uncovering the selectivity mechanism of phosphodiesterase 7A/8A inhibitors through computational studies

Selectivity mechanism of BCL-XL/2 inhibition through in silico investigation

In silico investigation of the selectivity mechanism of A 1 AR and A 2A AR antagonism

investigation of the selectivity mechanism of AAR and AAR antagonism

In silico investigation of the selectivity mechanism of A1AR and A2AAR antagonism

Target recognition and network pharmacology for revealing anti-diabetes mechanisms of natural product

Selectivity mechanism of muscarinic acetylcholine receptor antagonism through in silico investigation

An amino-functionalized magnetic framework composite of type Fe3O4-NH2@MIL-101(Cr) for extraction of pyrethroids coupled with GC-ECD

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