Investigating potential antihypertensive bioactive agents in Hibiscus sabdariffa through molecular docking, pharmacokinetic, and ADMET prediction studies

Frank C. Egba, Ijeoma Esiaba

Abstract


Hypertension remains a critical global health concern, contributing significantly to cardiovascular morbidity and mortality. In different cultures, traditional remedies, such as plant-based therapeutics, have been widely employed to manage this condition. However, the limited scientific understanding of their mechanisms hinders their integration into standardized treatment frameworks. This study investigated the antihypertensive potential of Hibiscus sabdariffa (HS) by employing molecular docking and ADMET analyses to elucidate its bioactive compounds and their molecular interactions. Seventy-four compounds from HS were docked against five antihypertensive protein targets. ADMET and pharmacokinetic analyses were done on the top ranking compounds. Molecular docking analysis revealed promising interactions between key bioactive compounds of HS, including kaempferol-3-O-rutinoside, beta-sitosterol 3-O-beta-D-galactopyranoside, cianidanol, and rutin, and the following crucial antihypertensive targets: phosphodiesterase 5A (PD5A), angiotensin II type 1 receptor (AT1R), angiotensin-converting enzyme I (ACE 1), mineralocorticoid receptor (MR), and voltage-gated L-type calcium channel (VGCC). The best docking scores for the receptors ranged from -9.4 to -10.6. Complementary ADMET analysis provided valuable insights into the pharmacokinetic properties and safety profiles of these compounds, underscoring their therapeutic potential. Notably, cianidanol exhibited favorable docking scores and pharmacokinetic attributes, including high bioavailability and low toxicity. These findings establish a molecular basis for the traditional use of Hibiscus sabdariffa as a multitarget therapy for the management of hypertension and support its potential development as a natural therapeutic agent. Future experimental studies are essential to validate and optimize these bioactive compounds for antihypertensive drug development.

 

Received: 28 July 2025

Accepted: 18 September 2025

Published: 27 October 2025


Keywords


ADMET analysis; Bioactive compounds; Hibiscus sabdariffa; Hypertension; Molecular docking

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References


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DOI: https://dx.doi.org/10.21622/AMPDR.2025.05.2.1515

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Copyright (c) 2025 Frank C. Egba, Ijeoma Esiaba

Advances in Medical, Pharmaceutical and Dental Research

E-ISSN: 2812-4898

P-ISSN: 2812-488X

 

Published by:

Academy Publishing Center (APC)

Arab Academy for Science, Technology and Maritime Transport (AASTMT)

Alexandria, Egypt

ampdr@aast.edu