Publication result detail

Computational approaches to find potential phytochemical for ADHD treatment

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

Original Title

Computational approaches to find potential phytochemical for ADHD treatment

English Title

Computational approaches to find potential phytochemical for ADHD treatment

Type

Paper in proceedings outside WoS and Scopus

Original Abstract

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.

English abstract

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.

Keywords

ADHD, phytochemicals, binding affinity, silibinin

Key words in English

ADHD, phytochemicals, binding affinity, silibinin

Authors

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

Released

25.04.2023

Publisher

Brno University of Technology

Location

Brno, Czech Republic

Book

PROCEEDINGS II OF THE 29TH STUDENT EEICT 2023

Pages from

1

Pages to

5

Pages count

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="1--5",
  publisher="Brno University of Technology",
  address="Brno, Czech Republic",
  url="https://www.eeict.cz/download"
}