Molecular docking and density functional theory studies of flavonoids of Holy basil plant against COX-2 enzyme

Holy basil (Ocimum tenuiflorum) is primarily found in Nepal and India. In Ayurveda, it is commonly used as a traditional medicine to reduce pain, swelling, and various diseases. It has gained significant attention for its potential anti-inflammatory properties. One of the key targets associated with inflammation is Cyclooxygenase-2 (COX-2), an enzyme responsible for prostaglandin synthesis during the inflammatory response. In this study, we selected twenty flavonoids in the Holy Basil plant. These compounds were screened through Lipinski's Rule of Five, followed by ADMET prediction. Virtual screening was conducted on the selected compounds against the COX-2 enzyme as a receptor using molecular docking techniques. Molecular docking study provides valuable insights at the molecular level into the interactions between Holy Basil compounds and COX-2. Furthermore, density functional computations were carried out utilizing the B3LYP method with the 6-311G basis, which is set to gain insight into the structural and electronic properties of the compounds. This study showcases the potential of flavonoids such as rhamnetin, Luteolin and kaempferol to act as anti-inflammatory agents, sparking further interest and research in this area.