Asian Journal of Research in Chemistry

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Denovo Design of the Lead against Cyclo-Oxygenase Receptor


Affiliations
1 Department of Pharmaceutical Chemistry, Swami Vivekanandha Institute of Pharmaceutical Sciences, Vangapally (V), Yadhagirigutta (M), Nalgonda (District), Pin - 508286, Andhra Pradesh, India
     

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The protein-ligand interaction plays a significant role in the structural based drug designing. In our research work we have taken the cyclo-oxygenase receptor (COX). The receptor was docked to the commercially available NSAID (Non Steroid Anti Inflammatory Drugs) Celecoxib and Naproxen Protein Structure Modeling Method, using INSIGHTII software. We tried to improve the binding efficiency and steric compatibility of Celecoxib and Naproxen against COX receptor. Several modifications were made to the probable functional groups which were interacting with receptor molecule. Analogs of the drug molecule were prepared using MODELLER9v1chemsketch and docked using INSIGHT II docking software. The modified drugs was sketched using chemsketch were found to be better than the convectional drugs available. Further from this work we can improve the steric compatibility and then Absorption, Distribution, Metabolism and Excretion (ADME) properties of the analogs can be analyzed using Insilco ADME tools.

Keywords

Insight II, Modeller 9V1, Savs, Rampage, Patchdock, Rasmol.
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  • Denovo Design of the Lead against Cyclo-Oxygenase Receptor

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Authors

M. Shankar
Department of Pharmaceutical Chemistry, Swami Vivekanandha Institute of Pharmaceutical Sciences, Vangapally (V), Yadhagirigutta (M), Nalgonda (District), Pin - 508286, Andhra Pradesh, India
N. L. Gowrishankar
Department of Pharmaceutical Chemistry, Swami Vivekanandha Institute of Pharmaceutical Sciences, Vangapally (V), Yadhagirigutta (M), Nalgonda (District), Pin - 508286, Andhra Pradesh, India
S. Narendiran
Department of Pharmaceutical Chemistry, Swami Vivekanandha Institute of Pharmaceutical Sciences, Vangapally (V), Yadhagirigutta (M), Nalgonda (District), Pin - 508286, Andhra Pradesh, India
K. Sudhakar
Department of Pharmaceutical Chemistry, Swami Vivekanandha Institute of Pharmaceutical Sciences, Vangapally (V), Yadhagirigutta (M), Nalgonda (District), Pin - 508286, Andhra Pradesh, India

Abstract


The protein-ligand interaction plays a significant role in the structural based drug designing. In our research work we have taken the cyclo-oxygenase receptor (COX). The receptor was docked to the commercially available NSAID (Non Steroid Anti Inflammatory Drugs) Celecoxib and Naproxen Protein Structure Modeling Method, using INSIGHTII software. We tried to improve the binding efficiency and steric compatibility of Celecoxib and Naproxen against COX receptor. Several modifications were made to the probable functional groups which were interacting with receptor molecule. Analogs of the drug molecule were prepared using MODELLER9v1chemsketch and docked using INSIGHT II docking software. The modified drugs was sketched using chemsketch were found to be better than the convectional drugs available. Further from this work we can improve the steric compatibility and then Absorption, Distribution, Metabolism and Excretion (ADME) properties of the analogs can be analyzed using Insilco ADME tools.

Keywords


Insight II, Modeller 9V1, Savs, Rampage, Patchdock, Rasmol.