Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling  Original

Ling, Liu and Louis, Hitler and Isang, Bartholomew B. and Benjamin,, Innocent and Ahuekwe, Eze Frank and Cheng, Chun-Ru and Manicum, Amanda-Lee E. (2024) Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling  Original. Applied Biochemistry and Biotechnology, 196. pp. 417-435.

PDF Download (230kB)

Abstract

Dehydroandrographolide (DA) was isolated and experimentally characterized utilizing FT-IR, UV-Vis, and NMR spectroscopy techniques along with detailed theoretical modelled at the DFT/B3LYP-D3BJ/6-311 + + G(d,p) level of theory. Substantially, molecular electronic property investigations in the gaseous phase alongside five different solvents (ethanol, methanol, water, acetonitrile and DMSO) were comprehensively reported and compared with the experimental results. The globally harmonized scale (GHS), which is used to identify and label chemicals, was also utilized to demonstrate that the lead compound predicted an LD50 of 1190 mg/kg. This finding implies that consumers can safely consume the lead molecule. Notable impacts on hepatotoxicity, cytotoxicity, mutagenicity, and carcinogenicity were likewise found to be minimal to nonexistent for the compound. Additionally, in order to account for the biological performance of the studied compound, in-silico molecular docking simulation analysis was examined against different anti-inflammatory target of enzymes (3PGH, 4COX, and 6COX). From the examination, it can be inferred that DA@3PGH, DA@4COX, and DA@6COX, respectively, showed significant negative binding affinities of -7.2 kcal/mol, -8.0 kcal/mol, and − 6.9 kcal/mol. Thus, the high mean binding affinity in contrast to conventional drugs further reinforces these results as an anti-inflammatory agent.

Item Type:	Article
Subjects:	Q Science > QH Natural history Q Science > QH Natural history > QH301 Biology Q Science > QR Microbiology
Divisions:	Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	ORIGBOEYEGHA
Date Deposited:	15 Jul 2024 14:11
Last Modified:	15 Jul 2024 14:11
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/18203

Actions (login required)

View Item