COMPUTATIONAL INSIGHTS INTO THE ANTI-ANAEMIC MECHANISMS OF Justicia carnea (LINDL.): MOLECULAR DOCKING AND ADME ANALYSIS BASED ON GC-MS CHARACTERISATION
RABIAH ORCHEWA OSUMAH1*, UZAMA-AVENBUAN OSAKPAMWAN1
- Faculty of Life Sciences, Department of Science Laboratory Technology, University of Benin, Benin City, Edo State, Nigeria
Afr. J Pharm Res Dev; Volume 18(1): 584-598 ; 2026
ABSTRACT
Anaemia remains a significant global health problem, characterised by high prevalence, especially in low- and middle-income countries, where nutritional deficiencies, infections, and poor access to healthcare result in substantial morbidity and mortality. Justicia carnea is traditionally used in African ethnomedicine as a blood-building agent, although its molecular mechanisms remain poorly understood. Gas chromatography-mass spectrometry (GC-MS) was utilised, and twenty compounds were identified and subjected to in silico pharmacokinetic evaluation using SwissADME, followed by molecular docking against key anaemia-related protein targets, with folic acid used as a reference drug for anaemic conditions. Flavonoids and phenolic compounds were the predominant constituents of the leaf extract, with low percentages of alkaloids, whereas saponins and tannins were present in moderate amounts. ADME profiling identified a limited number of phytochemicals with favourable oral bioavailability and drug likeness, indicating a subset of compounds as potential candidates. Discussion: Docking analysis shows that compounds 2-2-methanediylbis (6-tert-butyl-4-4-dimethyl exhibit significantly higher binding affinities for proteins 4HUG and 3WTG, with binding scores of -8.9 kcal/mol and -8.8 kcal/mol, respectively. Furthermore, 4-trifluoroacetoxypentadecene and 2-trifluoroacetoxypentadecene exhibit moderate to strong interactions with hepcidin and ferritin, indicating potential modulation of iron homeostasis pathways. This study provides computational support for the traditional use of Justicia carnea as a haematinic. Its bioactive compounds may exert anti-anaemic effects through multiple target interactions involving iron metabolism and the regulation of oxidative stress.
Keywords: Anaemia, Justicia carnea, Gas Chromatograph Mass Spectrometer, molecular docking, ADME, Iron metabolism
Email of correspondence: roohabiah9@gmail.com;
https://doi.org/10.59493/ajopred/2026.1.19 ISSN: 0794-800X (print); 1596-2431 (online)