In silico exploration of carvacrol's anti-infective, anti-inflammatory and antihyperlipidemic mechanisms.

Authors

Afaf Benhouda, Massinissa Yahia, Zina Allaoua, Djahida Benhouda, Oussama Khaoua, Noura Benbellat

Published in

Bioorganic chemistry. Volume 180. Pages 110224. Jul 09, 2026. Epub Jul 09, 2026.

Abstract

Carvacrol, a phenolic compound with recognized antioxidant properties, was investigated for its potential multi-target protective effects against inflammation, hyperlipidemia, and bacterial infection. In vitro, carvacrol demonstrated potent anti-inflammatory activity by significantly inhibiting protein denaturation and erythrocyte membrane lysis. In the bovine serum albumin (BSA) denaturation assay, it exhibited strong inhibition (86.12 ± 0.32%) at 180 μg/mL with an IC50 of 58.43 μg/mL, outperforming the standard drug diclofenac IC50 = 156.55 μg/mL. In vivo, carvacrol (20 mg/kg) displayed significant antihyperlipidemic activity in a Triton X-100-induced hyperlipidemic rat model (p < 0.05). This treatment significantly lowered serum levels of total cholesterol, triglycerides, and low-density lipoprotein cholesterol (LDL-C), while elevating high-density lipoprotein cholesterol (HDLC). Additionally, carvacrol exhibited broad-spectrum antibacterial activity against a panel of Gram-positive and Gram-negative bacteria in disk diffusion and microdilution assays. In silico analysis revealed that carvacrol possesses a small, soluble, and drug-like profile with excellent oral absorption and minimal cytochrome P450 (CYP) liabilities. Molecular docking studies showed moderate hydrophobic binding for carvacrol, compared to the stronger π-driven interactions observed for the larger, more hydrophobic diclofenac molecule. These findings collectively underscore the therapeutic potential of carvacrol as a multifaceted agent with significant anti-inflammatory, lipid-lowering, and antimicrobial properties.

PMID:
42430825
Bibliographic data and abstract were imported from PubMed on 11 Jul 2026.

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