Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards r...

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Bibliographic Details
Main Authors: Carlos E.P. Bernardo, Pedro J. Silva
Format: Article
Language:English
Published: PeerJ Inc. 2014-07-01
Series:PeerJ
Subjects:
Molecular dynamics
Docking
Computer-aided drug design
Online Access:https://peerj.com/articles/470.pdf

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