In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds

Trixia Julaton, Aibelou Taclendo, Glenn Oyong, Ofelia Rempillo, Maria Cecilia Galvez and Edgar Vallar
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Trixia Julaton: Environment and RemoTe Sensing Research (EARTH) Laboratory, Department of Physics, College of Science, De La Salle University Manila, 2401 Taft Avenue, Manila 0922, Philippines
Aibelou Taclendo: Environment and RemoTe Sensing Research (EARTH) Laboratory, Department of Physics, College of Science, De La Salle University Manila, 2401 Taft Avenue, Manila 0922, Philippines
Glenn Oyong: Molecular Science Unit Laboratory, Center for Natural Sciences and Ecological Research, De La Salle University, 2401 Taft Avenue, Manila 0922, Philippines
Ofelia Rempillo: Environment and RemoTe Sensing Research (EARTH) Laboratory, Department of Physics, College of Science, De La Salle University Manila, 2401 Taft Avenue, Manila 0922, Philippines
Maria Cecilia Galvez: Environment and RemoTe Sensing Research (EARTH) Laboratory, Department of Physics, College of Science, De La Salle University Manila, 2401 Taft Avenue, Manila 0922, Philippines
Edgar Vallar: Environment and RemoTe Sensing Research (EARTH) Laboratory, Department of Physics, College of Science, De La Salle University Manila, 2401 Taft Avenue, Manila 0922, Philippines

IJERPH, 2022, vol. 19, issue 14, 1-31

Abstract: 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 A. 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.

Keywords: inflammation; polycyclic aromatic hydrocarbons; TLR-4; Andrographis paniculata; NF-?B p50; molecular docking; molecular dynamics simulation (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2022
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