alexa Abstract | Role of in-silico COX2 molecular docking bioinformatics tool and in-vivo carrageenan induced various inflammatory phase in mouse and rat models, in evaluation of anti-inflammatory activity of molecules


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Abstract

In- silicomolecular docking study is used to screen new molecules for anti-inflammatory activity to evaluate their potency by in-vivo studies in animal. In the present investigation, aspirin was used as a ligand for docking with COX2 inflammatory protein by Accelrys Discovery Studio v2.1. In-vivo anti-inflammatory activity of aspirin was evaluated in C57Bl/6 mice and Wistar rats. Carrageenan was injected in intraplantar region of mice (300μg/paw) and rat (4000μg/paw). Aspirin was administered 91mg/Kg and 60mg/Kg P.O. Paw volume was measured by plethysmometer. Aspirin docked at 3rd and 4th Active Binding Site (ABS) of COX2 protein with 36.346 and 49.9 dock score with one hydrogen bond with Trp387 and four hydrogen bonds with Lys166, Lys468, and Glu465 amino acid respectively. In C57Bl/6 mice of 7 to 8 weeks old, and 30 to 35g body weight biphasic inflammatory phases (acute and chronic) were observed whereas in rat only acute phase of inflammation was observed. Aspirin could potentially inhibited late inflammatory response of 72nd h (79%) than 7th h (25.3 %) in mice. However, aspirin inhibit inflammatory phase at 7th h (62%) in rat. Results showed the correlation between in-silico and in-vivo studies. In drug development process, new molecules initially screened for molecular docking with COX2 protein, and only higher dock score molecules forward for in-vivo anti-inflammatory mice paw edema using C57Bl/6 of 7 to 8th week and 30 to 35gm weight

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Author(s): Chetan Nimgulkar, Sravani Edula, Venu Racha, M. Chalamaiah, P. Shyam, A. Ravindranath, B. Dinesh Kumar

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