Molecular docking and bioinformatics study of active compounds of thyme) Thymus vulgaris( in inhibiting COX -۲ enzyme related to inflammatory diseases

Inflammation is a natural response of the body to injury or infection that, if chronic, can lead to diseases such as rheumatoid arthritis, cancer, and heart disease. The cyclooxygenase-۲ enzyme plays a key role in the production of prostaglandins and inflammatory processes, and its inhibition is recognized as a therapeutic target. Molecular docking is a method often used in drug design because it can predict how small molecule ligands will bind to target binding sites. Molecular docking can be used to identify potential compounds that inhibit the COX-۲ enzyme. Thyme (Thymus vulgaris) has proven anti-inflammatory effects with its bioactive compounds such as thymol, carvacrol, and linalool. In this study, bioinformatics methods including molecular docking and molecular dynamics simulations were used to investigate the interaction of these compounds with COX-۲.

کلیدواژه ها:

Molecular docking ، bioinformatics ، thyme ، Thymus vulgaris ، COX-۲ enzyme ، inflammatory diseases