Detalhe da pesquisa
1.
Ligand-based approach for predicting drug targets and for virtual screening against COVID-19.
Brief Bioinform
; 22(2): 1053-1064, 2021 03 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33461215
2.
A retro-inverso modified peptide alleviated ovalbumin-induced asthma model by affecting glycerophospholipid and purine metabolism of immune cells.
Pulm Pharmacol Ther
; 78: 102185, 2023 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-36563740
3.
Interaction Nature and Computational Methods for Halogen Bonding: A Perspective.
J Chem Inf Model
; 60(6): 2683-2696, 2020 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32453594
4.
Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations.
J Chem Inf Model
; 60(12): 6242-6250, 2020 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33258377
5.
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations.
J Comput Aided Mol Des
; 34(5): 589-600, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31974852
6.
Alopecines A-E, five chloro-containing matrine-type alkaloids with immunosuppressive activities from the seeds of Sophora alopecuroides.
Bioorg Chem
; 99: 103812, 2020 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32302796
7.
Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods.
J Comput Chem
; 40(17): 1643-1651, 2019 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-30937960
8.
2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study.
Phys Chem Chem Phys
; 21(38): 21568-21576, 2019 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31538638
9.
Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic σ-hole.
Phys Chem Chem Phys
; 21(27): 15106-15119, 2019 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31241121
10.
Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds.
J Phys Chem A
; 122(22): 5058-5068, 2018 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29750521
11.
Further New Diterpenoids as PTP1B Inhibitors from the Xisha Soft Coral Sinularia polydactyla.
Mar Drugs
; 16(4)2018 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29587405
12.
Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening.
J Chem Theory Comput
; 19(11): 3336-3345, 2023 Jun 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37125970
13.
Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids.
J Med Chem
; 65(6): 4424-4435, 2022 03 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35276046
14.
Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design.
Front Pharmacol
; 13: 939555, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35837274
15.
Chemo- and Site-Selective Lysine Modification of Peptides and Proteins under Native Conditions Using the Water-Soluble Zolinium.
J Med Chem
; 65(17): 11840-11853, 2022 09 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36073068
16.
Site-specific protein modification by 3-n-butylphthalide in primary hepatocytes: Covalent protein adducts diminished by glutathione and N-acetylcysteine.
Life Sci
; 287: 120125, 2021 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34762904
17.
Discovery of chiral N-2'-aryletheryl-1'-alkoxy-ethyl substituted arylisoquinolones with anti-inflammatory activity from the nucleophilic addition reactions of the thiophenols and oxazolinium.
Eur J Med Chem
; 222: 113583, 2021 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34119832
18.
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding.
J Mol Model
; 26(10): 270, 2020 Sep 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32930882
19.
Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2.
J Phys Chem Lett
; 11(24): 10482-10488, 2020 Dec 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33274945
20.
D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19.
Acta Pharm Sin B
; 10(7): 1239-1248, 2020 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-32318328