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Pemodelan Interaksi Turunan Potensial Asam Benzoilsalisilat dengan Reseptor Enzim Siklooksigenase-2 (The Interaction Modelling of Potential Benzoylsalicylic Acid Derivatives with Enzyme Cydooxygenase-2 Receptor)

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The research of synthesize and quantitative structure activity relationship of benzoy1 salicylic acid derivatives for analgesic activity in mice had been done by Soekardjo et al. (2009). From the fourteen compounds that had been synthesized, it has been known that 0-(3-chlorometilbenzoyl) salicylic acid had the best analgesic activity (ED50 value was 15.73% mg/kg) while the ED50 value of acetyl salicylic acid was 32% mg/kg. Therefore further studies were carried out to determine the interaction modelling of potential benzoylsalicylic acid derivatives with enzyme cyclooxygenase-2 receptor by using Glide (Schrodinger license). The result showed that the GScore of 0-(2-trif/uoromethoxybenzoyOsalicylic acid : -9.97, 0-(2.4-dimethylbenzoyl)salicylic acid : -9.94, 0-(2-fluorobenzoyl)salicylic acid : -9.62 and 0-(2.3-dimethylchlorobenzoyl)salicylic acid : -9.49 more active than 0-(3-chloromethylbenzoyl)salicylic acid (-9.48), which GScore of each compound less than 0-(3- chforomethylbenzoyOsalicylic acid that had been synthesized. 0-(2-trifluoromethoxybenzoyl)salicylic acid, 0- (2.4-dimethylbenzoyl)salicylic acid, 0-(2-fluorobenzoyl) salicylic acid and 0-(2.3-dimethylchlorobenzoyl) salicylic acid are compounds that have a good potency as an analgesic. Interaction of potential benzoylsalicylic acid derivatives with enzyme cyclooxygenase-2 receptor was on residues Tyrosine 385, Leusine 531, Tyrosine 355 dan Arginine 120.
Keywords: benzoylsalicylic acid derivatives, cyclooxygenase-2 enzyme, Glide (Schrodinger).

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Series Title

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Jurnal Farmasi SAINS dan Terapan. 1 (1) 2013 : 19-

Publisher

Surabaya : Jurnal Farmasi SAINS dan Terapan, Univ. Katolik Mandala Surabaya., 2013

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6p

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2338-8404

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Subject(s)

CYCLOOXYGENASE - 2

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