Design and discovery of prodrugs of Zidovudine with high affinity to human serum albumin

SCHENFELD ESTEBAN M; QUEVEDO M. ALFREDO

Buenos Aires

Congreso; latin america conference on bioinformatics; 2016

ISCB

In the present work, a full workflow aimed to the in silico design of new prodrugs of the anti HIV drug zidovudine with high affinity for human serum albumin (HSA), the main plasma transporter protein, is presented. This workflow included chemical libraries enumeration, molecular docking (MDock) and molecular dynamics (MDyn) studies, as well as free energy (FE) of binding interaction analyses.In Conclusion, It was observed that 6 AZT prodrugs exhibited homologous fingerprints to those observed for WAR, and this a high predicted affinity for HSA.In conclusion the presented in silico chem-informatic workflow aided in the design of new AZT produgs with high binding to ASH.