Date of Publication
7-15-2022
Document Type
Bachelor's Thesis
Degree Name
Bachelor of Science in Premed Physics
Subject Categories
Physics
College
College of Science
Department/Unit
Physics
Thesis Advisor
Edgar A. Vallar
Defense Panel Chair
Maria Cecila D. Galvez
Defense Panel Member
Glenn G. Oyong
Ofelia T. Rempillo
Abstract/Summary
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
Abstract Format
html
Language
English
Format
Electronic
Physical Description
145 leaves
Keywords
Polycyclic aromatic hydrocarbons
Recommended Citation
Taclendo, A. G., & Julaton, T. E. (2022). In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds. Retrieved from https://animorepository.dlsu.edu.ph/etdb_physics/11
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Embargo Period
7-13-2022
