Essential Structural Profile of Novel Adenosine Derivatives as Antiplatelet Aggregation Inhibitors Based on 3D-QSAR Analysis Using CoMFA, CoMSIA, and SOMFA

被引：4

作者：

Li, Shunlai ^{[1
]}

Bao, XueFeng ^{[1
]}

Lu, Chenghu ^{[1
]}

Ren, Chaorui ^{[1
]}

Liu, Guocheng ^{[1
]}

Du, Hongguang ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, Coll Sci, Beijing 100029, Peoples R China

来源：

RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY | 2020年 / 46卷 / 03期

基金：

中国国家自然科学基金;

关键词：

adenosine derivatives; design; antiplatelet aggregation activity; 3D-QSAR; CoMFA; MOLECULAR SIMILARITY INDEXES; PREVENTION; DISCOVERY; RECEPTOR;

D O I：

10.1134/S1068162020030103

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：

In this study, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and the self-organizing molecular field analysis (SOMFA) were performed on a series of novel adenosine derivatives. Significant correlation coefficients (CoMFA,q(2)= 0.560,r(2)= 0.940, F value = 71.850, and SEE = 0.097; CoMSIA,q(2)= 0.528,r(2)= 0.943, F value = 29.29 and SEE = 0.108; SOMFA,r(2)= 0.615, r(ev)(2) = 0.577, F value = 60.797, and SEE = 0.226) were obtained, and the generated models were validated using test sets. By analyzing the corresponding contour maps in detail, new adenosine derivatives with potential efficacy were designed for synthesis in the future.

引用

页码：448 / 457

页数：10

共 24 条

[1] 3D QSAR investigations on antimalarial naphthylisoquinoline alkaloids by comparative molecular similarity indices analysis (CoMSIA), based on different alignment approaches [J].

Bringmann, G ;

Rummey, C .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (01) :304-316

[2] 3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds [J].

Caballero, Julio .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2010, 29 (03) :363-371

[3] 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

[4]

Du H.G., 2016, J HETEROCYCLIC CHEM, V54, P436

[5]

Ferreiro Jose Luis, 2009, Expert Rev Cardiovasc Ther, V7, P1195, DOI 10.1586/erc.09.101

[6]

FLUGEL KA, 1980, FORTSCHR MED, V98, P773

[7] Aspirin and clopidogarel resistance [J].

Fosburgh, Daniel .

MAYO CLINIC PROCEEDINGS, 2006, 81 (07) :989-989

[8] ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY - A RAPID ACCESS TO ATOMIC CHARGES [J].

GASTEIGER, J ;

MARSILI, M .

TETRAHEDRON, 1980, 36 (22) :3219-3228

[9] Recent advances in the discovery and development of direct coagulation factor Xa inhibitors [J].

Gould, WR ;

Leadley, RJ .

CURRENT PHARMACEUTICAL DESIGN, 2003, 9 (28) :2337-2347

[10] Ticagrelor: The First Reversibly Binding Oral P2Y12 Receptor Antagonist [J].

Husted, Steen ;

van Giezen, J. J. J. .

CARDIOVASCULAR THERAPEUTICS, 2009, 27 (04) :259-274

← 1 2 3 →