3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold.

scientific article published on 9 May 2017

3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1080/07391102.2017.1326319
P698PubMed publication ID28482755

P50authorHojjat Sadeghi-AliabadiQ80098024
Maryam AbbasiQ83935751
Maryam AbbasiQ87215337
P2093author name stringMassoud Amanlou
P2860cites workInhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analoguesQ27644429
N-aryl-benzimidazolones as novel small molecule HSP90 inhibitorsQ27666051
Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitorsQ27695705
VMD: visual molecular dynamicsQ27860554
PRODRG: a tool for high-throughput crystallography of protein-ligand complexesQ27860633
Targeting of the protein chaperone, HSP90, by the transformation suppressing agent, radicicolQ28274103
QSAR-based models for designing quinazoline/imidazothiazoles/pyrazolopyrimidines based inhibitors against wild and mutant EGFRQ28540324
Combined structure-based pharmacophore and 3D-QSAR studies on phenylalanine series compounds as TPH1 inhibitorsQ28727996
Discovery and development of Hsp90 inhibitors: a promising pathway for cancer therapyQ34111364
The Hsp90 chaperone machineryQ34774579
Virtual Screening with AutoDock: Theory and PracticeQ34867648
4,5,6,7-Tetrahydro-isoxazolo-[4,5-c]-pyridines as a new class of cytotoxic Hsp90 inhibitorsQ35102273
Synthesis and biological evaluation of 3,5-disubstituted-4-alkynylisoxozales as a novel class of HSP90 inhibitorsQ38860002
Isoxazolo(aza)naphthoquinones: a new class of cytotoxic Hsp90 inhibitorsQ39357944
Novel 3,4-isoxazolediamides as potent inhibitors of chaperone heat shock protein 90.Q39446477
A study on quantitative structure-activity relationship and molecular docking of metalloproteinase inhibitors based on L-tyrosine scaffold.Q40385436
Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screeningQ40639078
3D QSAR investigations on antimalarial naphthylisoquinoline alkaloids by comparative molecular similarity indices analysis (CoMSIA), based on different alignment approachesQ41916451
Molecular modeling of Helicobacter pylori arginase and the inhibitor coordination interactions.Q43192203
Molecular dynamics simulation by GROMACS using GUI plugin for PyMOL.Q45334092
The co-chaperone p23 arrests the Hsp90 ATPase cycle to trap client proteinsQ46887356
Investigating the binding mechanism of novel 6-aminonicotinate-based antagonists with P2Y12 by 3D-QSAR, docking and molecular dynamics simulations.Q47605957
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values.Q51550011
Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design.Q53792938
Studies of N(9)-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations.Q55070175
Definition and testing of the GROMOS force-field versions 54A7 and 54B7Q56225271
Synthesis of 5,6-dihydro-4H -benzo[d ]isoxazol-7-one and 5,6-dihydro-4H -isoxazolo[5,4-c ]pyridin-7-one Derivatives as Potential Hsp90 InhibitorsQ59080586
P433issue6
P304page(s)1463-1478
P577publication date2017-05-24
P1433published inJournal of Biomolecular Structure and DynamicsQ15754747
P1476title3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold
P478volume36

Search more.