Section 5 Molecular Docking

**Chapter 5**

**Abstract**

**1. Introduction**

**73**

DFT and Molecular Docking

Anti-Inflammatory Drugs:

Propionic Acid Derivatives

*Safna Hussan Kodakkat Parambil,*

*Shahina Parammal Hamza,*

*Hisana Asharaf Thozhuvana Parambil,*

*Anjali Thirumangalath Parameswaran,*

Studies of a Set of Non-Steroidal

*Mohamed Shahin Thayyil and Muraleedharan Karuvanthodi*

Inflammation is the body's defense mechanism to eradicate the spread of injurious agents in the affected mammalian tissues with a number of cellular mediators. Nonsteroidal anti-inflammatory drugs (NSAIDs) are the most commonly used drugs worldwide in such situations. The mode of action of the non-steroid antiinflammatory drugs (NSAIDs) is attributed primarily to the inhibition of prostaglandin (PG) synthesis, and more specifically, to the inhibition of the COX enzyme system. This work can be considered as an effort to gain a deeper insight into the physiochemical properties of a few well-known NSAIDs namely; ketoprofen, fenoprofen, flurbiprofen and ibuprofen. A quantum computational approach was used to predict geometry, molecular electrostatic potential (MESP), polarizability, hyperpolarizability and molecular docking study of all selected NSAIDs with human COX-1 and COX-2 enzymes were done to predict the most active drug among the

four and to demonstrate good selectivity profile with COX enzymes.

DFT, molecular docking, propionic acid derivatives

**Keywords:** organic chemistry, theoretical chemistry, pharmaceutical chemistry,

Nonsteroidal anti-inflammatory drugs (NSAID) are a class of drugs that reduce pain, decrease fever, prevent blood clots and, in higher doses decrease inflammations too. NSAIDs have been widely used to treat a number of diseases such as heart disease, various cancers, and Alzheimer's, pathogenic conditions. The term nonsteroidal distinguishes these drugs from steroids, which having a similar eicosanoiddepressing, anti-inflammatory action and have a broad range of other effects [1]. NSAIDs obstruct the generation of prostaglandins (chemical messengers that regulate inflammation, fever, and the sensation of pain) by restraining the activity of a

**Chapter 5**
