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Basic Characteristics of Mutations
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Mutation Site
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W427V |
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Mutation Site Sentence
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Most importantly, compound NCI-254200 displayed strong communication with key residues of wild type and drug resistance single mutant gp120 (M426L and W427V) even in the dynamic condition, evidenced from MD simulation. |
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Mutation Level
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Amino acid level |
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Mutation Type
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Nonsynonymous substitution |
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Gene/Protein/Region
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gp120 |
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Standardized Encoding Gene
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Env
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Genotype/Subtype
|
HIV-1 |
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Viral Reference
|
-
|
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Functional Impact and Mechanisms
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Disease
|
HIV Infections
|
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Immune
|
Y |
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Target Gene
|
-
|
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Clinical and Epidemiological Correlations
|
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Clinical Information
|
- |
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Treatment
|
gp120compound |
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Location
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- |
|
Literature Information
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PMID
|
33832362
|
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Title
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E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types
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Author
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Chandra I,Prabhu SV,Nayak C,Singh SK
|
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Journal
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SAR and QSAR in environmental research
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Journal Info
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2021 May;32(5):353-377
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Abstract
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HIV-1 gp120 provides a multistage viral entry process through the conserved CD4 binding site. Hunting of potential blockers can diminish the interaction of gp120 with the CD4 host receptor leading to the suppression of HIV-1 infection. Structure-based pharmacophore virtual screening followed by binding free energy calculation, molecular dynamics (MD) simulation and density functional theory (DFT) calculation is applied to discriminate the potential blockers from six small molecule databases. Five compounds from six databases exhibited vital interactions with key residues ASP368, GLU370, ASN425, MET426, TRP427 and GLY473 of gp120, involved in the binding with CD4, host receptor. Most importantly, compound NCI-254200 displayed strong communication with key residues of wild type and drug resistance single mutant gp120 (M426L and W427V) even in the dynamic condition, evidenced from MD simulation. This investigation provided a potential compound NCI-254200 which may show inhibitory activity against HIV-1 gp120 variant interactions with CD4 host cell receptors.
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Sequence Data
|
-
|