Abstract
The molecular structure of the three compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) has been determined using Gaussian 03W program with B3LYP method using 6-311++G (d,p) basis set calculations. The molecular structures were fully optimized with atomic numbering scheme adopted in the study. To understand the mode of binding and molecular interaction, the docking studies of compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) have been carried out with prostaglandin H2 synthase-1 (1PGE) as target using induced fit docking. The molecular docking results show that the interactions and energy for Aceclofenac, Salicylic Acid, and Piroxicam show the best results when docked with prostaglandin H2 synthase-1 (1PGE). The hydrogen bonding interactions of compound I (Aceclofenac) are prominent with Arginine moiety, those of compound II (Salicylic Acid) are prominent with Tyrosine and Serine moieties, and compound III (Piroxicam) shows such interaction with Tyrosine and Arginine moieties. These interactions of prostaglandin H2 synthase-1 (1PGE) with substrates are responsible for governing COX-1 inhibitor potency which in turn is a direct measure of the potency of the drug.
Highlights
The nonsteroidal anti-inflammatory drugs (NSAIDs) have been among the most widely used therapeutic agents due to their anti-inflammatory, analgesic, and antipyretic effects [1]
The mode of action of NSAIDs is by blocking the cyclooxygenase (COX) enzyme and the biosynthesis of prostaglandins [2]
Prostaglandins and thromboxanes generated via the COX-1 and COX-2 pathways are identical molecules and have identical biological effects
Summary
The nonsteroidal anti-inflammatory drugs (NSAIDs) have been among the most widely used therapeutic agents due to their anti-inflammatory, analgesic, and antipyretic effects [1]. The mode of action of NSAIDs is by blocking the cyclooxygenase (COX) enzyme and the biosynthesis of prostaglandins [2]. COX-1 is a constitutive enzyme and is responsible for the physiological function of prostaglandins like maintenance of the integrity of the gastric mucosa and provides adequate vascular homeostasis, whereas COX-2 is an inducible enzyme and is expressed only after an inflammatory stimulus [4]. Docking, molecular modelling, and stability studies have not been reported so far for the compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III). Molecular modelling and induced fit docking studies have been carried out for the above compounds with prostaglandin H2 synthase-1 (PDB ID: 1PGE) as target to understand the mode of binding. A higher level of binding with prostaglandin synthase usually indicates a strong anti-inflammatory action. The total energy, nuclear repulsion energy, total dipole moment, and polarizability of all the three compounds have been obtained from quantum chemical calculations, which is clearly shown the compounds I, II, and III molecular properties
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