NDLI: Screening efficient BH3-mimetics to hBcl-B by means of peptidodynmimetic method

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Molecular BioSystems Vol - 9 Issue - 3

Molecular BioSystems Vol - 9 Issue - 2

Molecular BioSystems Vol -8

Molecular BioSystems Vol -7

Molecular BioSystems Vol -6

Molecular BioSystems Vol -5

Molecular BioSystems Vol -4

Molecular BioSystems Vol -3

Molecular BioSystems Vol -2

Screening efficient BH3-mimetics to hBcl-B by means of peptidodynmimetic method

Content Provider	Royal Society of Chemistry (RSC)
Author	Sivakumar, Dakshinamurthy Sivaraman, Thirunavukkarasu Gorai, Biswajit
Copyright Year	2013
Abstract	The crucial residues of hBaxBH3 peptide for interaction with hBcl-B, an anti-apoptotic protein, were identified using molecular docking studies on the polypeptides and temperature-specific molecular dynamic simulations performed for the protein–peptide complex at near-physiological conditions (pH 7.0, 1 atmospheric pressure and 0.1 M NaCl). The data from the methods were examined by a ‘strong residue contacts’ filter strategy and the data analyses of the former and latter methods identified 10 (Q52, K57, S60, L63, K64, R65, G67, D68, D71 & S72) and 3 (S60, E61 & K64) crucial residues of the hBaxBH3 peptide for interacting with the protein, respectively. We have herein demonstrated that BH3-chemical mimetics screened using the pharmacophoric residues of hBaxBH3 obtained from the ‘peptidodynmimetic method’ were superior in terms of ligand efficiencies, bioavailability and pharmacokinetic properties vis-à-vis that of small molecule BH3-mimetics retrieved using the conventional ‘peptidomimetic method’. The unique advantages of the ‘peptidodynmimetic method’ to identify efficient BH3-mimetics for modulating interfaces (composed of a large number of amino acids) of other anti-apoptotic proteins–BH3-only peptides have also been discussed in detail.
Starting Page	700
Ending Page	712
Page Count	13
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	9
Issue Number	4
Journal	Molecular BioSystems
DOI	10.1039/c2mb25195g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Volvo S60 E-61 Atmospheric pressure Ligand Peptidomimetic Docking (molecular) PH Woodhaven and Cross Bay Boulevards buses Bioavailability Pharmacokinetics Peptide Protein
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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