This study uses phytochemical analysis and molecular docking techniques to investigate the medicinal potential of Ayurvedic herbs in controlling dandruff and encouraging hair growth. Phyllanthus emblica (Amla), Eclipta alba (Bhringraj), Hibiscus rosa-sinensis, Azadirachta indica (Neem), Zingiber officinale (Ginger), Cyperus rotundus (Nagarmotha), Acacia concinna (Shikakai), Solanum indicum (Dorli), Glycyrrhiza glabra (Liquorice), Dioscorea bulbifera (Amarkand), Citrus sinensis (Orange peel), Lawsonia inermis (Henna), Bacopa monnieri (Brahmi), Cocos nucifera (Coconut oil), Trigonella foenum-graecum (Fenugreek), Simmondsia chinensis (Jojoba oil), Rosmarinus officinalis (Rosemary oil), and Lavandula angustifolia (Lavender oil) were chosen for their traditional significance. The following phytochemicals were shown to be important bioactive components: alpha-tocopherol, linolenic acid, luteolin, kaempferol, quercetin, ascorbic acid, 6-gingerol, beta-caryophyllene, camphor, linalool, ursolic acid, and linolenic acid. They obtained their 3D conformer structures in SDF format from the PubChem database. The Protein Data Bank provided the protein targets, Dihydrofolate Reductase (PDB ID: 6IJ0) and Carbonic Anhydrase XII (PDB ID: 1JD0), which are linked to the regulation of hair growth and antifungal action. MOL software was used to prepare ligands and proteins, identify receptor sites, configure grid boxes, and run docking simulations. Significant binding affinities were found by the docking studies, suggesting that the phytochemicals and protein targets have persistent interactions. The findings imply that these natural substances may serve as efficient plant-based substitutes for dandruff and hair loss treatments. This research supports the development of herbal therapies for dermatological applications by fusing contemporary computational biology with traditional Ayurvedic expertise.
Keywords: Seborrhea dermatitis, Phytoconstituents, Polyherbal Extract, Molecular docking, Ligand-receptor interaction, Essential oils.
How to cite this article: Koparde AA, Lawand MM, Gaikwad SM, Jadhav SD, Gawade RP. In silico screening of bioactive compounds derived from polyherbal oil against seborrhea dermatitis. Int J Drug Deliv Technol. 2026;16(7s): 524-542; DOI: 10.25258/ijddt.16.7s.56
Source of support: Nil.
Conflict of interest: None