Detail publikace

Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach

BHOGAL, I. PANKAJ, V. ROY, S.

Originální název

Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder caused by the accumulation of senile plaques composed of amyloid beta (Aβ) protein and neurofibrillary tangles of abnormal hyperphosphorylated tau (τ) protein. The receptor for advanced glycation end products (RAGE) is the immunoglobulin superfamily receptor that can bind to numerous extracellular and intracellular ligands leading to inflammatory disorders including cancer, diabetes, and Alzheimer’s disease (AD). This study aims to identify the potential RAGE inhibitors through in-silico molecular modeling approaches. Here we performed structure-based virtual screening of 556,773 compounds from various databases to identify prospective lead compounds. The resultant molecules with good glide scores were assessed via molecular docking studies to check their inhibitory effect against RAGE (PDB: 6XQ3). The top five hits with a binding affinity (<-6.0 kcal/mol) were further subjected to molecular dynamic (MD) simulations for 100ns to identify the stability of the hit compounds with RAGE. Furthermore, the top five hits were selected for the binding free energy calculation through Prime/MM-GBSA, per-residue decomposition analysis, and ADMET evaluation. These results indicate that the hit compounds IBSNC and IBSSC3 can be used for further in-vitro analysis and could be a promising candidate for targeting RAGE protein and acting as an anti-Alzheimer drug.

Klíčová slova

Alzheimer’s disease, RAGE, Molecular Modeling, Virtual Screening, ADMET

Autoři

BHOGAL, I.; PANKAJ, V.; ROY, S.

Vydáno

10. 1. 2025

Nakladatel

IEEE International Conference on Bioinformatics and Biomedicine (BIBM) 2024

Místo

Lisbon, Portugal

ISBN

979-8-3503-8622-6

Kniha

2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

ISSN

2156-1133

Periodikum

IEEE-International Conference on Bioinformatics and Biomedicine (BIBM)

Stát

Spojené státy americké

Strany od

6061

Strany do

6068

Strany počet

8

URL

https://ieeexplore.ieee.org/document/10822044

BibTex

@inproceedings{BUT191161,
  author="Inderjeet {Bhogal} and Vaishali {Pankaj} and Sudeep {Roy}",
  title="Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach",
  booktitle="2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)",
  year="2025",
  journal="IEEE-International Conference on Bioinformatics and Biomedicine (BIBM)",
  pages="6061--6068",
  publisher="IEEE International Conference on Bioinformatics and Biomedicine (BIBM) 2024",
  address="Lisbon, Portugal",
  doi="10.1109/BIBM62325.2024.10822044",
  isbn="979-8-3503-8622-6",
  issn="2156-1133",
  url="https://ieeexplore.ieee.org/document/10822044"
}