Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape-and structure-based virtual screening techniques
In this work we report a parallel application of both docking-and shape-based virtual
screening (VS) methods, followed by Molecular Dynamics simulations (MDs), for discovering …
screening (VS) methods, followed by Molecular Dynamics simulations (MDs), for discovering …
Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring
G Barreiro, CRW Guimarães… - Journal of chemical …, 2007 - ACS Publications
A virtual screening protocol has been applied to seek non-nucleoside inhibitors of HIV-1
reverse transcriptase (NNRTIs) and its K103N mutant. First, a chemical similarity search on …
reverse transcriptase (NNRTIs) and its K103N mutant. First, a chemical similarity search on …
Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint-and pharmacophore-based virtual screening approach
S Distinto, F Esposito, J Kirchmair, MC Cardia… - European journal of …, 2012 - Elsevier
We report the first application of ligand-based virtual screening (VS) methods for discovering
new compounds able to inhibit both human immunodeficiency virus type 1 (HIV-1) reverse …
new compounds able to inhibit both human immunodeficiency virus type 1 (HIV-1) reverse …
In Silico Screening for Non‐nucleoside HIV‐1 Reverse Transcriptase Inhibitors Using Physicochemical Filters and High‐Throughput Docking Followed by In Vitro …
Y Bustanji, IM Al‐Masri, A Qasem… - Chemical biology & …, 2009 - Wiley Online Library
Reverse transcriptase, being the pivot in human immunodeficiency virus replication, is one
of the most attractive targets for the development of new antiretroviral agents. We applied a …
of the most attractive targets for the development of new antiretroviral agents. We applied a …
Structure-based virtual screening efforts against HIV-1 reverse transcriptase to introduce the new potent non-nucleoside reverse transcriptase inhibitor
The human immunodeficiency virus (HIV) which is strictly related to the development of
AIDS, is treated by a cocktail of drugs, but due its high propensity gain drug resistance, the …
AIDS, is treated by a cocktail of drugs, but due its high propensity gain drug resistance, the …
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures
SE Nichols, RA Domaoal, VV Thakur… - Journal of chemical …, 2009 - ACS Publications
To discover non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) that are
effective against both wild-type (WT) virus and variants that encode the clinically …
effective against both wild-type (WT) virus and variants that encode the clinically …
Discovery of novel inhibitors of HIV‐1 reverse transcriptase through virtual screening of experimental and theoretical ensembles
Non‐nucleoside reverse transcriptase inhibitors (NNRTI s) are potent anti‐HIV
chemotherapeutics. Although there are FDA‐approved NNRTI s, challenges such as the …
chemotherapeutics. Although there are FDA‐approved NNRTI s, challenges such as the …
In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors
Two targets, reverse transcriptase (RT) and protease from HIV-1, were used during the past
two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and …
two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and …
Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads
S Vadivelan, TN Deeksha, S Arun, PK Machiraju… - European journal of …, 2011 - Elsevier
The purpose of this study is to identify novel and potent inhibitors against HIV-1 reverse
transcriptase (RT). The crystal structure of the most active ligand was converted into a …
transcriptase (RT). The crystal structure of the most active ligand was converted into a …
New strategy for identifying potential natural HIV-1 non-nucleoside reverse transcriptase inhibitors against drug-resistance: an in silico study
Non-nucleosides reverse transcriptase inhibitors (NNRTIs), specifically targeting the HIV-1
reverse transcriptase (RT), play a unique role in anti-AIDS agents due to their high antiviral …
reverse transcriptase (RT), play a unique role in anti-AIDS agents due to their high antiviral …
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