In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds

Inflammation, linked to various diseases, is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of Andrographis panicul...

Full description

Saved in:
Bibliographic Details
Main Authors: Taclendo, Aibelou G., Julaton, Trixia Angelika E
Format: text
Language:English
Published: Animo Repository 2022
Subjects:
Online Access:https://animorepository.dlsu.edu.ph/etdb_physics/11
https://animorepository.dlsu.edu.ph/context/etdb_physics/article/1003/viewcontent/2022_Taclendo_Julaton_In_silico_insights_on_the_pro_inflammatory_potential_Full_text.pdf
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: De La Salle University
Language: English
id oai:animorepository.dlsu.edu.ph:etdb_physics-1003
record_format eprints
spelling oai:animorepository.dlsu.edu.ph:etdb_physics-10032023-01-17T06:29:33Z In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds Taclendo, Aibelou G. Julaton, Trixia Angelika E, Inflammation, linked to various diseases, is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of Andrographis paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of −10 kcal/mol and −9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with −5.6 kcal/mol for ergosterol peroxide and −5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds 2022-07-15T07:00:00Z text application/pdf https://animorepository.dlsu.edu.ph/etdb_physics/11 https://animorepository.dlsu.edu.ph/context/etdb_physics/article/1003/viewcontent/2022_Taclendo_Julaton_In_silico_insights_on_the_pro_inflammatory_potential_Full_text.pdf Physics Bachelor's Theses English Animo Repository Polycyclic aromatic hydrocarbons Physics
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
language English
topic Polycyclic aromatic hydrocarbons
Physics
spellingShingle Polycyclic aromatic hydrocarbons
Physics
Taclendo, Aibelou G.
Julaton, Trixia Angelika E,
In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
description Inflammation, linked to various diseases, is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of Andrographis paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of −10 kcal/mol and −9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with −5.6 kcal/mol for ergosterol peroxide and −5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds
format text
author Taclendo, Aibelou G.
Julaton, Trixia Angelika E,
author_facet Taclendo, Aibelou G.
Julaton, Trixia Angelika E,
author_sort Taclendo, Aibelou G.
title In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
title_short In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
title_full In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
title_fullStr In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
title_full_unstemmed In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
title_sort in silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds
publisher Animo Repository
publishDate 2022
url https://animorepository.dlsu.edu.ph/etdb_physics/11
https://animorepository.dlsu.edu.ph/context/etdb_physics/article/1003/viewcontent/2022_Taclendo_Julaton_In_silico_insights_on_the_pro_inflammatory_potential_Full_text.pdf
_version_ 1767196520724037632