Detail publikace

Computational approaches to find potential phytochemical for ADHD treatment

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

Originální název

Computational approaches to find potential phytochemical for ADHD treatment

Typ

článek ve sborníku mimo WoS a Scopus

Jazyk

angličtina

Originální abstrakt

The presented study is focused on investigating the potential role of phytochemical compounds for the treatment of ADHD. Comparative analysis is carried out for compounds with the dopamine receptor in presence and absence of sodium cation (Na+). Molecular docking studies suggest that the compound silibinin has higher binding affinity in presence of Na+. This was further validated through molecular dynamics simulation and binding free energy calculations which shows that it binds strongly and has a more stable complex. Our study suggests that silibinin could be considered as a potential candidate for the development of drug against ADHD.

Klíčová slova

ADHD, phytochemicals, binding affinity, silibinin

Autoři

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

Vydáno

25. 4. 2023

Nakladatel

Brno University of Technology

Místo

Brno, Czech Republic

Strany od

1

Strany do

5

Strany počet

5

URL

https://www.eeict.cz/download

BibTex

@inproceedings{BUT183351,
  author="Vaishali {Pankaj} and Inderjeet {Bhogal} and Sudeep {Roy}",
  title="Computational approaches to find potential phytochemical for ADHD treatment",
  booktitle="PROCEEDINGS II OF THE 29TH STUDENT EEICT 2023",
  year="2023",
  pages="5",
  publisher="Brno University of Technology",
  address="Brno, Czech Republic",
  url="https://www.eeict.cz/download"
}