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An in-silico approach to identify the potential hot spots in SARS-CoV-2 spike RBD to block the interaction with ACE2 receptor

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

A novel acute viral pneumonia induced by SARS-CoV-2 exploded at the end of 2019, causing a severe medical and economic crisis. For developing specific......

Molecular mechanism study of EGFR allosteric inhibitors using molecular dynamics simulations and free energy calculations

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The epidermal growth factor receptor (EGFR) kinase inhibitors Gefitinib, Erlotinib, Afatinib and Osimertinib have been approved for the treatments of ......

Targeting the N-terminal domain of the RNA-binding protein of the SARS-CoV-2 with high affinity natural compounds to abrogate the protein-RNA interaction: a amolecular dynamics study

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The emergence of COVID-19 took the world by shock in December 2019, starting from Wuhan, China and swiftly spreading across the globe. The number of C......

Multispectral and molecular modeling investigations on the binding behaviors of two anticoccidials with serum albumins

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The interaction properties of monensin/clopidol with bovine/human serum albumin (BSA/HSA) were determined via multispectral together with molecular mo......

Investigation into the site-specific binding interactions between chlorogenic acid and ovalbumin using multi-spectroscopic and in silico simulation studies

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The binding interactions of bioactive compounds with proteins are of great importance in the food, biochemistry and pharmaceutical fields. Herein, the......

In silico exploration of hydroxylated polychlorinated biphenyls as estrogen receptor beta ligands by 3D-QSAR, molecular docking and molecular dynamics simulations

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

Hydroxylated polychlorinated biphenyls (HO-PCBs), as the major metabolites of PCBs, have been reported to act as estrogen receptor beta (ER beta) agon......

Fine-tuning pharmacological properties of mirtazapine antidepressant drug: a theoretical study

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

It has become obvious that fluorinated drugs have a significant role in medicinal applications. In this study, the fluorination of mirtazapine antidep......

Mn3O4 nanoparticles bearing 5-amino-2-mercapto benzimidazole moiety as antibacterial and antifungal agents

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The antibacterial and antifungal effects of non-functionalized and surface-functionalized Mn3O4 nanoparticles were comparatively analyzed to reason ou......

Ligand based 3D-QSAR model, pharmacophore, molecular docking and ADME to identify potential fibroblast growth factor receptor 1 inhibitors

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ; ()

The FGF/FGFR system may affect tumor cells and stromal microenvironment through autocrine and paracrine stimulation, thereby significantly promoting o......

Unprecedented hydrophobic stabilizations from a reverse wobble T center dot T mispair in DNA minidumbbell

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020; 38 (7)

Minidumbbell (MDB) is a newly found non-B DNA structure formed by short single-strand sequences. Up to now, three MDBs have been reported to form at n......

Edaravone inhibits the conformational transition of amyloid-beta 42: insights from molecular dynamics simulations

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020; 38 (8)

Previous work has shown that edaravone inhibits fibrillogenesis of amyloid-beta protein (A beta). However, the detailed mechanism by which edaravone i......

Solution structure, dynamics and function investigation of Kringle domain of human receptor tyrosine kinase-like orphan receptor 1

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020; 38 (8)

Receptor tyrosine kinase-like orphan receptor 1 (ROR1) has been recently proposed as a potential target for cancer treatment. It was suggested that mo......

Protein-ligand interaction-guided discovery of novel VEGFR-2 inhibitors

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020; 38 (9)

As an effective target in abnormal angiogenesis-related tumor treatment, VEGFR-2 has small-molecule inhibitors of various scaffolds being approved for......

Virtual identification of novel peroxisome proliferator-activated receptor (PPAR) alpha/delta dual antagonist by 3D-QSAR, molecule docking, and molecule dynamics simulation

期刊: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020; 38 (14)

The therapeutic potential of PPARs antagonists extends beyond diabetes. PPARs antagonists represent a new drug class that holds promise as a broadly a......

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