In Silico study of 3-D structural interactions and quantitative structural drug likeness of marketed Cox-2 inhibitors
1 Department of Pharmaceutical Chemistry, Dr. Rajendra Gode College of Pharmacy, Malkapur, Buldhana, Maharashtra, India.
2 Department of Pharmaceutical Pharmacology, Dr. Rajendra Gode College of Pharmacy, Malkapur, Buldhana, Maharashtra, India.
3 Department of Pharmaceutics, Dr. Rajendra Gode College of Pharmacy, Malkapur, Buldhana, Maharashtra, India.
Research Article
GSC Biological and Pharmaceutical Sciences, 2022, 19(01), 149–153.
Article DOI: 10.30574/gscbps.2022.19.1.0140
Publication history:
Received on 06 March 2022; revised on 09 April 2022; accepted on 11 April 2022
Abstract:
In the field of molecular modeling, docking may be a method which predicts the well-liked orientation of any molecule to a receptor to make a stable complex. Knowledge of the well-liked orientation successively could also be able to predict the strength of association or binding affinity between two molecules using, for instance, scoring functions.
Cyclooxygenase-2 (COX-2) inhibitors block cyclooxygenase-2 (COX-2), an enzyme that promotes inflammation. COX-2 enzyme converts to prostaglandin via arachidonic acid, causing pain and inflammatory responses. They are mainly present in places of inflammation and are responsible for formation of prostanoids (prostacyclins, prostaglandins and thromboxane) as part of the inflammatory response. COX-2 inhibitors are used to relieve pain raised from the inflammation.
In the present study, the marketed COX-II inhibitors are subjected for the docking study and the drug likeness study which validate that the drugs show the optimum binding energy and drug likeness score with optimum bioactive score.
Keywords:
Cyclooxygenase-2 (COX-2) Inhibitors; Prostaglandin Synthase Kinase-2; Docking Study; Drug Likeness Study
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