Identification of Novel 3-Hydroxy-pyran-4-One Derivatives as Potent HIV-1 Integrase Inhibitors Using in silico Structure-Based Combinatorial Library Design Approach

Identification of Novel 3-Hydroxy-pyran-4-One Derivatives as Potent HIV-1 Integrase Inhibitors Using in silico Structure-Based Combinatorial Library Design Approach

We describe herein the development and experimental validation of a computational protocol for optimizing a series of 3-hydroxy-pyran-4-one derivatives as HIV integrase inhibitors (HIV INIs). Starting from a previously developed micromolar inhibitors of HIV integrase (HIV IN), we performed an in-dep...

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Bibliographic Details
Main Authors: Hajar Sirous, Giulia Chemi, Sandra Gemma, Stefania Butini, Zeger Debyser, Frauke Christ, Lotfollah Saghaie, Simone Brogi, Afshin Fassihi, Giuseppe Campiani, Margherita Brindisi
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-08-01
Series:Frontiers in Chemistry
Subjects:
3-hydroxy-pyran-4-one
HIV-1 integrase inhibitors (HIV-1 INIs)
in silico combinatorial library design
side chain hopping
hit compounds optimization
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00574/full

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https://www.frontiersin.org/article/10.3389/fchem.2019.00574/full

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