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

Molecular Dynamic ◽

Dynamic Simulation ◽

Aflatoxin B1 ◽

Simulation Studies

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

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 ◽

Dynamic Simulation ◽

Small Molecule ◽

Small Molecule Inhibitors ◽

Enzyme Structure ◽

Simulation Studies

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 ◽

Dynamic Simulation ◽

Simulation Studies ◽

Β Lactoglobulin

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 ◽

Dynamic Simulation ◽

Simulation Studies ◽

Alkyl Aryl ◽

Antidiabetic Agents

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

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 ◽

Dynamic Simulation ◽

Kinase Inhibitors ◽

Simulation Studies ◽

Potential Drug ◽

Drug Molecules

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

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 ◽

Dynamic Simulation ◽

Simulation Studies ◽

Force Microscopy ◽

Atomic Force ◽

Ct Dna

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 ◽

Protease Inhibitors ◽

Dynamic Simulation ◽

Simulation Studies ◽

Pharmacophore Mapping ◽

Ns3 Protease Inhibitors ◽

Drug Compounds ◽

Ns3 Protease

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 ◽

Dynamic Simulation ◽

In Silico ◽

Metabolic Profile ◽

Binding Mechanism ◽

In Silico Toxicity

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 ◽

Dynamic Simulation ◽

Acetylcholinesterase Inhibitors ◽

Simulation Studies

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 ◽

Dynamic Simulation ◽

Quantum Chemical ◽

Simulation Studies ◽

Corrosion Of Iron

Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking

10.1080/07391102.2018.1441072 ◽

2018 ◽

Vol 37 (3) ◽

pp. 584-610 ◽

Cited By ~ 20

Author(s):

Yudibeth Sixto-López ◽

Martiniano Bello ◽

José Correa-Basurto

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Structural Features