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Research & Reviews: A Journal of Pharmacognosy Original Research

Exploring the Therapeutic Potential of Phytochemicals in Aloe Barbadensis Miller Through Molecular Docking for Ulcerative Colitis Management

  1. Blessy Jacob Department of Pharmaceutical Chemistry, T John College of Pharmacy, Bengaluru
  2. Anusha K.B Department of Pharmaceutical Chemistry, T John College of Pharmacy, Bengaluru
  3. Vineeth Chandy T John College of Pharmacy, Bengaluru

Abstract

Ulcerative colitis (UC) is a chronic inflammatory bowel disease characterized by mucosal inflammation of the colon, often associated with immune dysregulation and oxidative stress. Natural compounds have gained significant attention as alternative therapeutic agents due to their efficacy and minimal side effects. Quercetin, a flavonoid abundantly found in Allium cepa (onion), has demonstrated potent anti-inflammatory and antioxidant properties. This study employs an in silico approach to evaluate the therapeutic potential of quercetin as a modulator of key inflammatory pathways implicated in UC pathogenesis. Molecular docking studies were conducted to assess the binding affinity of quercetin against pivotal inflammatory targets such as TNF-α, IL-6, COX-2, and NF-κB. Additionally, ADME (Absorption, Distribution, Metabolism, and Excretion) profiling and drug-likeness evaluations were performed using SwissADME and pkCSM tools to determine its pharmacokinetic suitability. The docking results revealed favorable binding interactions of quercetin with all selected targets, suggesting its potential role in modulating inflammatory responses. Pharmacokinetic analyses indicated good oral bioavailability, high gastrointestinal absorption, and a low risk of toxicity. These findings suggest that quercetin from Allium cepa could be a promising natural therapeutic candidate for managing ulcerative colitis by targeting multiple inflammatory pathways. Further in vitro and in vivo investigations are warranted to validate these computational insights.

Keywords

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