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

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.