Previous Issue
Volume 92, September
 
 

Sci. Pharm., Volume 92, Issue 4 (December 2024) – 2 articles

  • Issues are regarded as officially published after their release is announced to the table of contents alert mailing list.
  • You may sign up for e-mail alerts to receive table of contents of newly released issues.
  • PDF is the official format for papers published in both, html and pdf forms. To view the papers in pdf format, click on the "PDF Full-text" link, and use the free Adobe Reader to open them.
Order results
Result details
Select all
Export citation of selected articles as:
24 pages, 6054 KiB  
Article
Human Target Proteins for Benzo(a)pyrene and Acetaminophen (and Its Metabolites): Insights from Inverse Molecular Docking and Molecular Dynamics Simulations
by Yina Montero-Pérez, Nerlis Pájaro-Castro, Nadia Coronado-Posada, Maicol Ahumedo-Monterrosa and Jesus Olivero-Verbel
Sci. Pharm. 2024, 92(4), 55; https://doi.org/10.3390/scipharm92040055 - 8 Oct 2024
Abstract
Acetaminophen (APAP) is a widely used analgesic and antipyretic, whereas benzo(a)pyrene (B[a]P) is a carcinogen with significant global health risks due to environmental exposure. While APAP is generally safe at therapeutic doses, co-exposure to B[a]P can exacerbate its toxicity. This study aimed to [...] Read more.
Acetaminophen (APAP) is a widely used analgesic and antipyretic, whereas benzo(a)pyrene (B[a]P) is a carcinogen with significant global health risks due to environmental exposure. While APAP is generally safe at therapeutic doses, co-exposure to B[a]P can exacerbate its toxicity. This study aimed to identify potential human target proteins for B[a]P and APAP through inverse molecular docking and molecular dynamics simulations. We performed inverse docking with B[a]P, APAP, and three APAP metabolites against 689 human proteins involved in various biological processes. Five proteins were selected based on high docking affinity and their involvement in multiple pathways. Molecular dynamics simulations revealed that B[a]P primarily interacted via hydrophobic and π-stacking interactions with proteins like LXR-β, HSP90α, HSP90β, and AKT1, while AM404 formed hydrogen bonds and hydrophobic interactions. The simulations confirmed that the complexes had high conformational stability, except for protein AKT1. These results provide insights into the potential impacts of B[a]P and AM404 on protein functions and their implications for understanding the toxic effects of combined exposure. Full article
19 pages, 4020 KiB  
Article
Position Matters: Effect of Nitro Group in Chalcones on Biological Activities and Correlation via Molecular Docking
by Alam Yair Hidalgo, Nancy Romero-Ceronio, Carlos Ernesto Lobato-García, Maribel Herrera-Ruiz, Romario Vázquez-Cancino, Omar Aristeo Peña-Morán, Miguel Ángel Vilchis-Reyes, Ammy Joana Gallegos-García, Eric Jaziel Medrano-Sánchez, Oswaldo Hernández-Abreu and Abraham Gómez-Rivera
Sci. Pharm. 2024, 92(4), 54; https://doi.org/10.3390/scipharm92040054 - 8 Oct 2024
Abstract
A series of nine nitro group-containing chalcones were synthesized to investigate their anti-inflammatory and vasorelaxant activities via in vivo, ex vivo, and in silico studies. The anti-inflammatory effects of the compounds were evaluated via a TPA-induced mouse ear edema model, and the vasorelaxant [...] Read more.
A series of nine nitro group-containing chalcones were synthesized to investigate their anti-inflammatory and vasorelaxant activities via in vivo, ex vivo, and in silico studies. The anti-inflammatory effects of the compounds were evaluated via a TPA-induced mouse ear edema model, and the vasorelaxant effects were evaluated via an isolated organ model in addition to molecular docking studies. The compounds with the highest anti-inflammatory activity were 2 (71.17 ± 1.66%), 5 (80.77 ± 2.82%), and 9 (61.08 ± 2.06%), where the nitro group is located at the ortho position in both rings, as confirmed by molecular docking with COX-1 and COX-2. The compounds with the highest vasorelaxant activity were 1 (81.16 ± 7.55%), lacking a nitro group, and 7 (81.94 ± 2.50%), where the nitro group is in the para position of the B ring; both of these compounds interact with the eNOS enzyme during molecular docking. These results indicate that the position of the nitro group in the chalcone plays an important role in these anti-inflammatory and vasorelaxant activities. Full article
Show Figures

Figure 1

Previous Issue
Back to TopTop