Abstract
Aim: Currently, researchers have developed a lot of new active substances as anti-inflammatory agents. One of the target proteins for anti-inflammatory agents is the selective COX-2 active site. Selective COX-2 inhibition is the regulator of the inflammatory reaction cascade. In this research, 3, 4- Dihydropyrimidone derivatives were used to design the anti-inflammatory agent through a selective COX-2 inhibition. The potential activity of 3, 4- Dihydropyrimidone derivatives maybe increase due to the preparation of the Schiff base with aromatic aldehydes. Selective COX-2 inhibition was required to predict their anti-inflammatory activity so, the aim in the present study, molecular docking study of 3,4- dihydropyrimidone derivatives have performed using COX-2 enzyme active site.
 Methodology: The molecular docking of 3, 4-dihydropyrimidone derivatives were carried out using AutoDock vina Ver.1.1.2. Twenty 3,4-dihydropyrimidone derivatives were docked into the COX-2 active site with Protein data bank code 3LN1. The interactions were evaluated based on the docking score. Celecoxib was used as the reference standard for this study.
 Results: Twenty 3, 4- dihydropyrimidone derivatives showed the approximate docking score -8.4 to -10.1 kcal/mol. Fourteen 3,4-dihydropyrimidone derivatives have a greater docking score compared to celecoxib used as a standard compound. Derivative D-1 had higher binding energy than other 3,4-dihydropyrimidone derivatives because it has the smallest docking score.
 Conclusion: All new 3,4-dihydropyrimidone derivatives are feasible to synthesize and performed their in-vitro evaluation.
Highlights
The inflammatory process in the body serves a significant function in the control and repair of injury
Molecular docking is used in the current drug design process to understand the interaction between target proteins and ligands
Computer-aided drug design supports the identification of small molecules by orienting and scoring them in the active site of the target protein
Summary
The inflammatory process in the body serves a significant function in the control and repair of injury. The two types of inflammatory conditions are acute and chronic. Acute inflammation arises as to the initial response to tissue injury, being facilitated by the release of various autacoids like histamine serotonin, leukotrienes, and thromboxanes. Common indications are observed in an acute inflammation include swelling, redness, pain, heat, and immovability. Acute inflammation can be caused by diseases and certain conditions including abrasion or cut on the skin, acute bronchitis, achy throat from flu or cold, infected ingrown toenail, acute appendicitis, dermatitis, sinusitis, tonsillitis, infective meningitis, highintensity exercise, and physical trauma. Chronic inflammation may lead to the development of certain diseases i.e. cardiovascular diseases, cancer, diabetes, rheumatoid arthritis, allergies, tuberculosis, hepatitis, periodontitis, chronic obstructive pulmonary disease (COPD), asthma, and chronic peptic ulcer [1]. 3 out of 5 individuals die due to chronic inflammatory diseases like diabetes, chronic respiratory diseases, heart disorders, stroke, obesity, and cancer
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