All Research Papers Published In Journal of Molecular Graphics and Modelling

Research Article
4
10.1016/j.jmgm.2024.108718

Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides

Feb 07, 2024
Journal of Molecular Graphics and Modelling
Gabriel Xavier + 5 more +5

Research Article
10
10.1016/j.jmgm.2024.108722

Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells

Feb 07, 2024
Journal of Molecular Graphics and Modelling
Mariam Ishtiaq + 12 more +12

Research Article
8
10.1016/j.jmgm.2024.108721

BioProtIS: Streamlining protein-ligand interaction pipeline for analysis in genomic and transcriptomic exploration

Jan 30, 2024
Journal of Molecular Graphics and Modelling
Graziela Sória Virgens + 4 more +4

Research Article
1
10.1016/j.jmgm.2023.108680

A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities

Nov 24, 2023
Journal of Molecular Graphics and Modelling
Archan Ravi Sankar + 2 more +2

Research Article
4
10.1016/j.jmgm.2023.108625

Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules

Sep 13, 2023
Journal of Molecular Graphics and Modelling
Paulo Vitor Farago + 11 more +11

Research Article
8
10.1016/j.jmgm.2023.108587

Influence of dexamethasone on the interaction between glucocorticoid receptor and SOX9: A molecular dynamics study

Aug 04, 2023
Journal of Molecular Graphics and Modelling
Filip Stojceski + 5 more +5

The glucocorticoid receptor (GR) is a nuclear receptor that controls critical biological processes by regulating the transcription of specific genes. GR transcriptional activity is modulated by a series of ligands and coenzymes, where a ligand can act as an agonist or antagonist. GR agonists, such as the glucocorticoids dexamethasone (DEX) and prednisolone, are widely prescribed to patients with inflammatory and autoimmune diseases. DEX is also used to induce osteogenic differentiation in vitro. Recently, it has been highlighted that DEX induces changes in the osteogenic differentiation of human mesenchymal stromal cells by downregulating the transcription factor SRY-box transcription factor 9 (SOX9) and upregulating the peroxisome proliferator-activated receptor γ (PPARG). SOX9 is fundamental in the control of chondrogenesis, but also in osteogenesis by acting as a dominant-negative of RUNX2. Many processes remain to be clarified during cell fate determination, such as the interplay between the key transcription factors. The main objective pursued by this work is to shed light on the interaction between GR and SOX9 in the presence and absence of DEX at an atomic level of resolution using molecular dynamics simulations. The outcome of this research could help the understanding of possible molecular interactions between GR and SOX9 and their role in the determination of cell fate. The results highlight the key residues at the interface between GR and SOX9 involved in the complexation process and shed light on the mechanism through which DEX modulates GR-SOX9 binding and exerts its biological activity.

Research Article
2
10.1016/j.jmgm.2023.108574

Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy

Jul 26, 2023
Journal of Molecular Graphics and Modelling
Subhash Chandra + 6 more +6

Research Article
34
10.1016/j.jmgm.2023.108550

End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance

Jun 13, 2023
Journal of Molecular Graphics and Modelling
Muhammad Hamza Maqsood + 7 more +7

Research Article
1
10.1016/j.jmgm.2023.108529

Identification of dietary compounds that interact with the circadian clock machinery: Molecular docking and structural similarity analysis

May 26, 2023
Journal of Molecular Graphics and Modelling
Eleni Pitsillou + 4 more +4

Research Article
13
10.1016/j.jmgm.2023.108526

Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell

May 24, 2023
Journal of Molecular Graphics and Modelling
Alvina Rasool + 5 more +5