Maryam M. Alnoman
Department of Biology, Faculty of Science, Taibah University, Al-Sharm, Yanbu El-Bahr, Saudi Arabia
Oxidative and inflammatory damage induced by bacterial infections has been attributed as a more concerning health issue raised by health professionals and researchers due to large antibiotic drug resistance. Natural products and their derived medicines play an immense role in fighting pathogenic micro-organisms. Considering these factors, the study is aimed at exploring the biological effect of andrographolide against gram-positive and negative bacterial strains that induce oxidative and inflammatory onsets using in silico approaches.
Materials and Methods
In silico docking analysis was conducted using AutoDock Vina to determine the biological interactivity of andrographolide with proteins (catalase (CAT), tumor necrosis factor (TNF-α), and cytochrome P450 VDH mutant T107A with bound Vitamin D3) involved in pathogenesis caused by bacterial infection. Furthermore, absorption, distribution, metabolism and excretion (ADME) analysis was performed to evaluate the pharmacokinetic behavior of andrographolide by assessing several parameters such as lipophilicity, skin permeability, GI absorption, blood-brain barrier (BBB) permeability.
The results of the study showed that andrographolide exhibited significant interaction with TNF-α with amino acids such as GLN B: 27, ILE B: 136, and ASP B: 45 for site 1 and ASN D: 30, ARG C: 31, and ARG C: 82 for site 2. However, the effect of andrographolide was found to be comparable with that of other proteins. In ADME analysis, the boiled egg plot represents the andrographolide that exists in the white region, which represents a good distribution of andrographolide, while lipophilicity in the form of the consensus logP was found to be 2.3 with high GI-absorption and no BBB permeability.
The study concludes that andrographolide can be a promising agent against oxidative and inflammatory stress induced by bacterial onsets and may reduce the vitality of several gram-positive and gram-negative bacterial strains.
Keywords: Andrographolide, in silico docking study, anti-bacterial activity, ADME analysis, network pharmacology.
Read Full Published Article : https://journals.sagepub.com/doi/full/10.1177/09731296231171219