Insilico Screening of Pentacyclic Triterpenoids against Vascular Dementia Target’s
Document Type
Syllabus
Publication Date
1-1-2023
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.
Identifier
85167610387 (Scopus)
Publication Title
Advances in Experimental Medicine and Biology
External Full Text Location
https://doi.org/10.1007/978-3-031-31978-5_23
e-ISSN
22148019
ISSN
00652598
PubMed ID
37525050
First Page
237
Last Page
243
Volume
1423
Recommended Citation
Roja, Rathna; Kalakotla, Shanker; Ravula, Arun Reddy; Boyina, Hemanth Kumar K.; Navanita, S. K.; Vallika, Pillalamarri Bala Sri; Gangarapu, Kiran; Devarakonda, Krishna Prasad; and Bakshi, Vasudha, "Insilico Screening of Pentacyclic Triterpenoids against Vascular Dementia Target’s" (2023). Faculty Publications. 2304.
https://digitalcommons.njit.edu/fac_pubs/2304
