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Insilico Screening of Pentacyclic Triterpenoids against Vascular Dementia Target's.

Authors
  • Roja, Rathna1
  • Kalakotla, Shanker2
  • Ravula, Arun Reddy3
  • Boyina, Hemanth Kumar1
  • Navanita, S K2
  • Vallika, Pillalamarri Bala Sri1
  • Gangarapu, Kiran4
  • Devarakonda, Krishna Prasad1
  • Bakshi, Vasudha1
  • 1 School of Pharmacy, Department of Pharmacology, Anurag University, Hyderabad, Telangana, India. , (India)
  • 2 Department of Pharmacognosy & Phyto-Pharmacy, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Nilgiris, Tamil Nadu, India. , (India)
  • 3 Department of Biomedical Engineering, Center for Injury Biomechanics, Materials and Medicine, New Jersey Institute of Technology, Newark, NJ, USA. , (Jersey)
  • 4 School of Pharmacy, Department of Pharmaceutical Analysis, Anurag University, Hyderabad, Telangana, India. , (India)
Type
Published Article
Journal
Advances in experimental medicine and biology
Publication Date
Jan 01, 2023
Volume
1423
Pages
237–243
Identifiers
DOI: 10.1007/978-3-031-31978-5_23
PMID: 37525050
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Vascular dementia (VaD) accounts to 30% of cases and is predicted as second most common form of dementia after Alzheimer's disease by WHO. Earlier studies reported that plant-derived pentacyclic triterpenoids possess a wide range of pharmacological activities but these compounds are not extensively studied for their neuroprotective potential against VaD. This in silico approach was designed to screen 20 pentacyclic triterpenoid plant compounds against known targets of VaD using Flare software. S-Adenyl homocysteine hydrolase, Acetylcholinesterase, and Butyrylcholinesterase were selected as important VaD targets, and various parameters like intermolecular interaction energies, binding energy, and dock scores were analyzed and compared between selected ligands. Our results showed that Ursolic acid has lowest binding energy when docked with most of the target proteins, and among all 20 pentacyclic triterpenoids studied, only three ligands Betulinic acid, Ambolic acid, and Madecassic acid, showed better binding energy scores, and they can be shortlisted as lead compounds to further study their therapeutic potential against VaD using in vitro and in vivo animal models. © 2023. The Author(s), under exclusive license to Springer Nature Switzerland AG.

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