Docking and molecular simulations reveal a quinone binding site on the surface of respiratory complex I.
Sign Up to like & getrecommendations! Published in 2022 at "FEBS letters"
DOI: 10.1002/1873-3468.14346
Abstract: The first component of the mitochondrial electron transport chain is respiratory complex I. Several high-resolution structures of complex I from different species have been resolved. However, despite these significant achievements, the mechanism of redox-coupled proton… read more here.
Keywords: surface; docking molecular; binding site; site ... See more keywords
Synthesis, anticholinesterase activity, molecular docking, and molecular dynamic simulation studies of 1,3,4‐oxadiazole derivatives
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200294
Abstract: Two new series of 1,3,4‐oxadiazoles bearing pyridine and thiazole heterocycles (4a‐h and 5a‐h) were synthesized (2,5‐disubstituted‐1,3,4‐oxadiazoles). The structures of these newly synthesized compounds were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, high‐resolution mass… read more here.
Keywords: molecular docking; activity molecular; molecular dynamic; anticholinesterase activity ... See more keywords
Recent studies of docking and molecular dynamics simulation for liquid‐phase enantioseparations
Sign Up to like & getrecommendations! Published in 2019 at "ELECTROPHORESIS"
DOI: 10.1002/elps.201800493
Abstract: Liquid‐phase enantioseparations have been fruitfully applied in several fields of science. Various applications along with technical and theoretical advancements contributed to increase significantly the knowledge in this area. Nowadays, chromatographic techniques, in particular HPLC on… read more here.
Keywords: phase; molecular dynamics; phase enantioseparations; liquid phase ... See more keywords
Docking and molecular dynamics studies on triclosan derivatives binding to FabI
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-016-3192-9
Abstract: FabI, enoyl-ACP reductase (ENR), is the rate-limiting enzyme in the last step for fatty acids biosynthesis in many bacteria. Triclosan (TCL) is a commercial bactericide, and as a FabI inhibitor, it can depress the substrate… read more here.
Keywords: binding fabi; molecular dynamics; position; docking molecular ... See more keywords
Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3228-9
Abstract: AbstractThis paper deals with molecular modeling of new therapeutic agents for treating the Alzheimer’s disease. The therapeutic line adopted for this study is the cholinergic hypothesis. To modulate positively the cholinergic function through the inhibition… read more here.
Keywords: acetylcholinesterase; docking molecular; acetylcholinesterase inhibitors; inhibitors molecular ... See more keywords
Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3791-8
Abstract: Leishmaniasis is caused by several protozoa species belonging to genus Leishmania that are hosted by humans and other mammals. Millions of new cases are recorded every year and the drugs available on the market do… read more here.
Keywords: virtual screening; leishmania braziliensis; docking molecular; molecular dynamics ... See more keywords
Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study
Sign Up to like & getrecommendations! Published in 2019 at "Heliyon"
DOI: 10.1016/j.heliyon.2019.e01552
Abstract: Alzheimer's disease is an irreversible and progressive brain disease that can cause problems with memory and thinking skills. It is characterized by loss of cognitive ability and severe behavioral abnormalities, and could lead to death.… read more here.
Keywords: molecular dynamics; derivatives acetyl; docking molecular; acetyl butyrylcholinestrase ... See more keywords
Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Pharmaceutical Analysis"
DOI: 10.1016/j.jpha.2017.07.006
Abstract: Acetylcholinesterase (AChE) plays an important role in Alzheimer's disease (AD). The excessive activity of AChE causes various neuronal problems, particularly dementia and neuronal cell deaths. Generally, anti-AChE drugs induce some serious neuronal side effects in… read more here.
Keywords: simulations absorption; alzheimer disease; dynamic simulations; docking molecular ... See more keywords
Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculation Insights into the Binding Mechanism between VS-4718 and Focal Adhesion Kinase
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03951
Abstract: Focal adhesion kinase (FAK) is a 125 kDa nonreceptor tyrosine kinase that plays an important role in many carcinomas. Thus, the targeting of FAK by small molecules is considered to be promising for cancer therapy.… read more here.
Keywords: molecular docking; fak; kinase; adhesion kinase ... See more keywords
Capecitabine as a minor groove binder of DNA: molecular docking, molecular dynamics, and multi-spectroscopic studies
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1461137
Abstract: The interaction mechanism and binding mode of capecitabine with ctDNA was extensively investigated using docking and molecular dynamics simulations, fluorescence and circular dichroism (CD) spectroscopy, DNA thermal denaturation studies, and viscosity measurements. The possible binding… read more here.
Keywords: molecular dynamics; dna; docking molecular; capecitabine ... See more keywords
Molecular modeling studies of pyrrolo[2,3-d]pyrimidin-4-amine derivatives as JAK1 inhibitors based on 3D-QSAR, molecular docking, molecular dynamics (MD) and MM-PBSA calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2020.1714483
Abstract: Abstract Rheumatoid Arthritis (RA) is an autoimmune disease caused by overproduction of pro-inflammatory cytokines. Janus Kinases (JAKs) mediate cytokines signaling through the Janus Kinase (JAK)/signal transducer and activator of transcription (STAT) signaling pathways. Clinical studies… read more here.
Keywords: docking molecular; rheumatoid arthritis; jak1; molecular docking ... See more keywords