GC-MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

Chem Biodivers. 2024 Oct 6:e202401821. doi: 10.1002/cbdv.202401821. Online ahead of print.

ABSTRACT

Thymus linearis from the Himalayan woodlands of Gilgit Baltistan, Pakistan, is a phytomedicine that has not been well-studied. Traditionally, it is recognized for its potential in treating conditions such as dermatitis, psoriasis, weight loss, and discomfort. The study investigates the wound-healing properties of methanolic extracts from the plant's stems, leaves, and roots. GC-MS disclosed cadaverine, dihydroxy-3,3-dimethyl-3-hydroxy-N-isopropylbutyramide, phthalic acid-di(2-propylpentyl)ester, and benzo[h]quinolone-2,4-dimethyl in stem along with betamethasone velerate, 17-pentatriacontene, 1,1-cyclobutanedicarboxmide, heptadecane-9-hexyl, cyclohexanol-2-methylene-3(1-methylethenyl) and pentacyclo[12.3.0.0(1,13).0(2,10).0(5,9)]hepatodecane-6-ol-15-one in leaf extracts and 2-myristynonyl pantetheine, 7,8-epoxylanostan-11-ol-3-acetoxy, heneicosane (1-(1-ethyl propyl)), 2-piperidinone-N-[4-bromobutyl] and 1-monolinoleoylglycerol trimethyl silyl ether in the root extract. The antioxidant activity was assessed using several assays including DPPH, bound iron %, ABTS, total flavonoid content, and total phenolic content. The methanolic stem extract (MSE) showed the highest antioxidant capacity compared to the leaf and root extracts. The stem extract demonstrated the highest wound-healing potential, followed by leaves and roots in albino mice. The findings were supported by computational analysis, which revealed that the binding interactions of phytochemicals from stem have more affinity than leaf and root with specific receptor sites. The in-silico analysis ascertains that dihydroxy-3,3-dimethyl-3-hydroxy-N-isopropylbutyramide from MSE is the most effective wound-healing agent. Moreover, ADME predictions demonstrated the drug-like properties of the hit compounds.

PMID:39370403 | DOI:10.1002/cbdv.202401821