Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study

Chem. J. Chinese Universities

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Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study

ZHOU Yuan^1,3,4, MEI Hu^2,3, YANG Li³, ZHOU Peng², YANG Shan-Bin^3,4, LI Zhi-Liang^2,3,4*

1. Department of Chemistry and Chemical Engineering, Hunan Engineering Institute, Xiangtan 411101, China;
2. College of Chemistry and Chemical Engineering,
3. College of Biological Engineering, Chongqing University, Chongqing 400044, China;
4. State Key Laboratory of Chemo-Biosensing and Chemometrics, Hunan University, Changsha 410012, China

Received:2006-07-11 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
Contact: LI Zhi-Liang

Abstract

Abstract:

Considering the three types of non-bonding interactions between drug molecules and protein receptor molecules and using Monte Carlo's randomly sampling technology with eight pseudo atomic probes, a novel set amino acid descriptors for amino acid side chain surface electrostatic, steric and hydrophobic interaction potential field were developed successfully. By using these parameters, the QSAR study was performed for bitter tasting dipeptides(BT) and bradykinin potentiating pentapeptides(BPP) analogues, with R² and Q_LOOCV² being 0.8457, 0.851, 0.7688 and 0.7952, respectively. The effects of the type of amino acid side chain and its position in sequence of peptide were analyzed, and the results show that the ASSPF could describe the structure of peptide analogues, and an unambiguous meaning and high correlation for their activity.

Key words: Pseudo atomic probe, Random sampling on molecular surface, Amino acid side chain surface potential field descriptors, Bitter tasting dipeptide(BT), Bradykinin potentiaing pentapeptide(BPP), Quantitative structure-activity relationship(QSAR)

CLC Number:

O657

TrendMD:

ZHOU Yuan^1,3,4, MEI Hu^2,3, YANG Li³, ZHOU Peng², YANG Shan-Bin^3,4, LI Zhi-Liang^2,3,4*. Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study[J]. Chem. J. Chinese Universities, doi: .

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Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study

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