Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors

被引：7

作者：

Chavan, Swapnil ^{[1
]}

Bhayye, Sagar ^{[1
]}

Sobhia, M. Elizabeth ^{[1
]}

机构：

[1] Natl Inst Pharmaceut Educ & Res, Dept Pharmacoinformat, Sect 67, Sas Nagar 160062, Punjab, India

来源：

MOLECULAR DIVERSITY | 2011年 / 15卷 / 04期

关键词：

Molecular dynamics; CoMFA; Neuraminidase; Carbocyclic inhibitors; FIELD ANALYSIS COMFA; INFLUENZA-VIRUS; FORCE-FIELD; QSAR; H5N1; SIALIDASE; PROTEINS; BINDING; DESIGN; SIMULATIONS;

D O I：

10.1007/s11030-011-9332-3

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Zanamivir is the known potent anti-influenza agent targeting the key enzyme neuraminidase that cleaves sialic acid from cell receptors allowing release of newly formed virions. Molecular dynamics simulation was carried out to determine the dynamic behavior of Zanamivir upon its binding to flexible loops of neuraminidase and to analyse its interactions in the bioactive state. Neuraminidase exhibits wide range of affinity with structurally similar compounds. CoMFA study was used to determine quantitative structure-activity relationship for 36 carbocyclic Neuraminidase inhibitors (NIs). The CoMFA model was also successfully built using cross-validated r(cv)(2) = 0.580 and r(pred)(2) = 0.638.

引用

收藏

页码：979 / 987

页数：9

相关论文

共 34 条

[1] 3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy [J].

Aboye, TL ;

Sobhia, ME ;

Bharatam, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2004, 12 (10) :2709-2715

[2] A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs [J].

Afantitis, Antreas ;

Melagraki, Georgia ;

Sarimveis, Haralambos ;

Koutentis, Panayiotis A. ;

Igglessi-Markopoulou, Olga ;

Kollias, George .

MOLECULAR DIVERSITY, 2010, 14 (02) :225-235

[3] The Amber biomolecular simulation programs [J].

Case, DA ;

Cheatham, TE ;

Darden, T ;

Gohlke, H ;

Luo, R ;

Merz, KM ;

Onufriev, A ;

Simmerling, C ;

Wang, B ;

Woods, RJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (16) :1668-1688

[4] MOLECULAR-DYNAMICS SIMULATIONS ON SOLVATED BIOMOLECULAR SYSTEMS - THE PARTICLE MESH EWALD METHOD LEADS TO STABLE TRAJECTORIES OF DNA, RNA, AND PROTEINS [J].

CHEATHAM, TE ;

MILLER, JL ;

FOX, T ;

DARDEN, TA ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (14) :4193-4194

[5] EVIDENCE FOR A SIALOSYL CATION TRANSITION-STATE COMPLEX IN THE REACTION OF SIALIDASE FROM INFLUENZA-VIRUS [J].

CHONG, AKJ ;

PEGG, MS ;

TAYLOR, NR ;

VONITZSTEIN, M .

EUROPEAN JOURNAL OF BIOCHEMISTRY, 1992, 207 (01) :335-343

[6] VALIDATION OF THE GENERAL-PURPOSE TRIPOS 5.2 FORCE-FIELD [J].

CLARK, M ;

CRAMER, RD ;

VANOPDENBOSCH, N .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (08) :982-1012

[7] Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants [J].

Collins, Patrick J. ;

Haire, Lesley F. ;

Lin, Yi Pu ;

Liu, Junfeng ;

Russell, Rupert J. ;

Walker, Philip A. ;

Skehel, John J. ;

Martin, Stephen R. ;

Hay, Alan J. ;

Gamblin, Steven J. .

NATURE, 2008, 453 (7199) :1258-U61

[8] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[9] CROSS-VALIDATION, BOOTSTRAPPING, AND PARTIAL LEAST-SQUARES COMPARED WITH MULTIPLE-REGRESSION IN CONVENTIONAL QSAR STUDIES [J].

CRAMER, RD ;

BUNCE, JD ;

PATTERSON, DE ;

FRANK, IE .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1988, 7 (01) :18-25

[10] COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].

CRAMER, RD ;

PATTERSON, DE ;

BUNCE, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967

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