Identification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1984308 ◽

2021 ◽

pp. 1-15

Author(s):

Hussam Albassam ◽

Chetan H. Mehta ◽

Usha Y. Nayak

Keyword(s):

Endoplasmic Reticulum ◽

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Small Molecule ◽

Small Molecule Inhibitors ◽

Enzyme Structure ◽

Simulation Studies

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Pharmacoinformatics and molecular dynamic simulation studies to identify potential small-molecule inhibitors of WNK-SPAK/OSR1 signaling that mimic the RFQV motifs of WNK kinases

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2020.02.010 ◽

2020 ◽

Vol 13 (4) ◽

pp. 5107-5117 ◽

Cited By ~ 6

Author(s):

Mubarak A. Alamri

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Small Molecule ◽

Small Molecule Inhibitors ◽

Simulation Studies ◽

Wnk Kinases

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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2020.10.139 ◽

2020 ◽

Vol 165 ◽

pp. 2326-2337

Author(s):

Shohreh Vanaei ◽

Mohammad Salemizadeh Parizi ◽

Saeed Abdolhosseini ◽

Iman Katouzian

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Β Lactoglobulin

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Synthesis, molecular docking and molecular dynamic simulation studies of 2-chloro-5-[(4-chlorophenyl)sulfamoyl]-N-(alkyl/aryl)-4-nitrobenzamide derivatives as antidiabetic agents

BMC Chemistry ◽

10.1186/s13065-020-00703-4 ◽

2020 ◽

Vol 14 (1) ◽

Author(s):

Samridhi Thakral ◽

Rakesh Narang ◽

Manoj Kumar ◽

Vikramjeet Singh

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Alkyl Aryl ◽

Antidiabetic Agents

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Fluorescence spectroscopy, molecular docking and molecular dynamic simulation studies of HSA-Aflatoxin B1 and G1 interactions

Journal of Luminescence ◽

10.1016/j.jlumin.2018.05.066 ◽

2018 ◽

Vol 202 ◽

pp. 345-353 ◽

Cited By ~ 21

Author(s):

Mohammad Bagheri ◽

Mohammad Hossein Fatemi

Keyword(s):

Molecular Docking ◽

Fluorescence Spectroscopy ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Aflatoxin B1 ◽

Simulation Studies

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Pharmacophore based virtual screening, molecular docking and molecular dynamic simulation studies for finding ROS1 kinase inhibitors as potential drug molecules

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1847195 ◽

2020 ◽

pp. 1-15

Author(s):

Ramar Vanajothi ◽

Hemamalini Vedagiri ◽

Mysoon M. Al-Ansari ◽

Latifah A. Al-Humaid ◽

Premkumar Kumpati

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Kinase Inhibitors ◽

Simulation Studies ◽

Potential Drug ◽

Drug Molecules

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Multispectroscopic analysis, atomic force microscopy, molecular docking and molecular dynamic simulation studies of the interaction between [SnMe2Cl2(Me2phen)] complex and ct-DNA in the presence of glucose

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1784793 ◽

2020 ◽

pp. 1-15

Author(s):

Nahid Shahabadi ◽

Mohammad Mahdavi ◽

Badri Z. Momeni

Keyword(s):

Atomic Force Microscopy ◽

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Force Microscopy ◽

Atomic Force ◽

Ct Dna

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Pharmacophore Mapping of Ligand Based Virtual Screening, Molecular Docking and Molecular Dynamic Simulation Studies for Finding Potent NS2B/NS3 Protease Inhibitors as Potential Anti-dengue Drug Compounds

Current Bioinformatics ◽

10.2174/1574893613666180118105659 ◽

2018 ◽

Vol 13 (6) ◽

pp. 606-616 ◽

Cited By ~ 8

Author(s):

A. Jainul Fathima ◽

G. Murugaboopathi ◽

P. Selvam

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Protease Inhibitors ◽

Dynamic Simulation ◽

Simulation Studies ◽

Pharmacophore Mapping ◽

Ns3 Protease Inhibitors ◽

Drug Compounds ◽

Ns3 Protease

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A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2020.105686 ◽

2021 ◽

Vol 158 ◽

pp. 105686

Author(s):

Tanveer A. Wani ◽

Nawaf Alsaif ◽

Mohammed M. Alanazi ◽

Ahmed H. Bakheit ◽

Seema Zargar ◽

...

Keyword(s):

Molecular Docking ◽

Protein Binding ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

Metabolic Profile ◽

Binding Mechanism ◽

In Silico Toxicity

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Synthesis and molecular dynamic simulation studies of novel N-(1-benzylpiperidin-4-yl) quinoline-4-carboxamides as potential acetylcholinesterase inhibitors

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130919 ◽

2021 ◽

pp. 130919

Author(s):

Haniyeh Pashaei ◽

Atiyeh Rouhani ◽

Mojgan Nejabat ◽

Farzin Hadizadeh ◽

Salimeh Mirzaei ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Acetylcholinesterase Inhibitors ◽

Simulation Studies

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Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2016.05.034 ◽

2016 ◽

Vol 65 ◽

pp. 522-529 ◽

Cited By ~ 62

Author(s):

Savaş Kaya ◽

Lei Guo ◽

Cemal Kaya ◽

Burak Tüzün ◽

I.B. Obot ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Quantum Chemical ◽

Simulation Studies ◽

Corrosion Of Iron

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