Haiyan Tang,
Kai Ren 
,
Guanjie Wang,
Rong Zhang,
Long Zhang
For correspondence:- Kai Ren Email: 1240182290@qq.com Tel:+8618224445342
Accepted: 19 March 2021 Published: 30 April 2021
Citation: Tang H, Ren K, Wang G, Zhang R, Zhang L. Computational design of phosphoinositide 3-kinase gamma (PI3Kg) inhibitors as a newer therapy for rheumatoid arthritis. Trop J Pharm Res 2021; 20(4):775-781 doi: 10.4314/tjpr.v20i4.17
© 2021 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..
Purpose: To develop a potential therapy for rheumatoid arthritis (RA) by altering factors involved in the pathogenesis of the disease.
Methods: Molecular docking simulation-based virtual screening was performed against phosphoinositide-3-kinase gamma (PI3Kg) to identify potential leads that may serve as anti-rheumatoid arthritic agents through their interactions and binding energies with the target receptor, followed by their optimization for improvement of their pharmacokinetics and toxicity profiles.
Results: Molecular docking simulation-based virtual screening and computational toxicity profiling predicted that the lead compounds ZINC04376856, ZINC01729526, ZINC01045089, ZINC03954520, ZINC01738764, and ZINC01163259 were potent PI3Kg inhibitors.
Conclusion: These lead compounds exert potent inhibitory effects on human PI3Kg receptor. Thus, they need to be experimentally validated for use in the development of novel drugs for treating RA in humans.
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