ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1627758
This article is part of the Research TopicExploration of the Role of Heme Proteins in Biology with Experimental and Computational MethodsView all 8 articles
Computational methodology and Molecular Dynamics analysis of Andrographolide bioactivity against Cutibacterium acnes
Provisionally accepted
- 1Chengdu Second People's Hospital, Chengdu, China
- 2Guangzhou Medical University, Guangzhou, China
Select one of your emails
You have multiple emails registered with Frontiers:
Notify me on publication
Please enter your email address:
If you already have an account, please login
You don't have a Frontiers account ? You can register here
is a Gram-positive anaerobic bacterium that is frequently found in sebaceous glands and human skin hair follicles. Although it is a normal component of the skin microbiota, acne may result from its overgrowth in specific situations. Andrographis paniculate, a traditional Chinese herb, contains a diterpenoid compound called andrographolide (AGP), which has anti-inflammatory, antibacterial and antioxidant. AGP can strengthen the skin barrier functions by preventing the release of inflammatory factors like TNF-α and IL-6. It has also shown that its antibacterial qualities can inhibit pathogens such as Cutibacterium acnes. In this study, through the use of the quantum chemistry approach, we investigated AGP in DMSO and gas phase, in connection to the geometric foundations and energy dynamics by Density Functional Theory (DFT). Furthermore, this work has been carried out on the structural analysis by orbital examination and electrostatic potential (ESP) assessment. Subsequently, we derived the molecular interactions utilizing the independent gradient model within Hirshfeld molecular density partitioning (IGMH).Additionally, the stability and interaction of AGP and fusidic acid with the protein CA lipase of Cutibacterium acnes have been investigated by molecular docking and molecular dynamics simulations. This study might provide a fresh perspective for investigating an effective extraction process via methodological analytical discussions.
Keywords: Cutibacterium acnes, andrographolide, Density Functional Theory, molecular docking, molecular dynamics
Received: 13 May 2025; Accepted: 02 Jun 2025.
Copyright: © 2025 Lin, He, Ye and Zhao. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Xiaotian Zhao, Chengdu Second People's Hospital, Chengdu, China
Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.