IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL PYRIDYL TRIAZOLE DERIVATIVES AS COX-2 INHIBITORS
Journal Title: Asian J of Pharm Sci & Tech - Year 2015, Vol 5, Issue 3
Abstract
ABSTRACT Molecular docking is used to predict and analyze interactions between protein receptors and ligands. In the present investigation novel substituted pyridyl triazoles are incorporated into benzothiazole and docked in to active site of Cyclooxygenase-2. A new series of pyridyl triazole derivatives were designed as selective COX-2 inhibitors based on docking studies and oral bioavailability scores based on Lipinski’s rule evaluation. Insilico molecular docking was carried out using ArgusLab. To identify potential anti-inflammatory agent lead compounds among compounds 3a-3o, docking calculations were performed into the 3D structure of the catalytic site of COX -2 enzyme (pdb code: 1CX2). Docking score of the novel compounds 3a,3k and 3o showed good fit against COX -2 with a binding energy of -12.69, -12.42 and -12.40 kcal/mol respectively. Key words: Benzothiazole, 1,2,4-triazole, Pyridine, COX-2, Docking
Authors and Affiliations
Shiny George*, Junais P, Laisy Jose, Reshma NC, Anjali AL
Keywords
Related Articles
- EP ID EP144080
- DOI -
- Views 139
- Downloads 0
AN ETHNOBOTANICAL SURVEY OF MEDICINAL PLANTS USED BY LOCAL TRADITIONAL HEALERS OF THIRUVENGIMALAI, TIRUCHIRAPALLI DISTRICT, TAMIL NADU, SOUTHERN INDIA
ABSTRACT Traditional medicine, as is well known, is a cultural gem of various communities around the world and encompasses all kinds of folk medicine, unconventional medicine and indeed any kind of therapeutical...
ANTOBODY RESPONSE OF ACHYRANTHES ASPERA LINN. TO AEROMONAS HYDROPHILA IN OREOCHROMIS MOSSAMBICUS
ABSTRACT Fish is the cheapest and most easily digestible animal protein and was obtained from natural sources from time immemorial for consumption by human beings. Fish culture can be taken as a major economic ac...
LOCALLY AVAILABLE SOIL AMENDMENTS AS A PARTIAL SUBSTITUTE FOR INORGANIC FERTILIZERS ON SOIL AND GROUND WATER QUALITIES
ABSTRACT Sandy soils are more susceptible to leaching with high application rates of manure and making the ground water potentially hazardous. A leaching column experiment was carried out to quantify the nitrate...
ESTIMATION OF BIOCHEMICAL COMPOSITION OF PURPLE SEA URCHIN (SALMACIS VIRGULATA, L.AGASSIZ AND DESOR, 1846)
ABSTRACT The proximate composition, fatty acids, minerals and vitamins contents of purple sea urchin (Salmacis virgulata) from the spine, viscera, test region of the S. virgulata analysed. Among the different tis...
A REVIEW ON SAFETY OF AYURVEDIC MEDICINE
ABSTRACT Ayurvedic medicine is a Hindu system of traditional medicine native to India and a form of alternative medicine. Ayurveda is an unscientific way of treatment. The earliest literature on Indian medical pr...