Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA

被引：11

作者：

Wang, Zhan ^{[1
]}

Wang, Tingting ^{[2
]}

Yang, Guoyan ^{[1
]}

Gao, Xinlei ^{[2
]}

Dai, Kang ^{[3
]}

机构：

[1] Wuhan Polytech Univ, Coll Food Sci & Engn, Wuhan 430023, Hubei, Peoples R China

[2] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China

[3] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China

来源：

FRICTION | 2018年 / 6卷 / 03期

关键词：

quantitative structure tribo-ability relationship; antiwear properties; lubricant-based oils; 3D-QSAR ANALYSIS; INHIBITORS; DESIGN; MOLECULES; QSAR;

D O I：

10.1007/s40544-017-0175-5

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q(2) > 0.5 and conventional coefficients r(2) > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.

引用

页码：289 / 296

页数：8

共 21 条

[1] QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA
Arvind, K.
Solomon, K. Anand
Rajan, S. S.
[J]. MEDICINAL CHEMISTRY RESEARCH, 2014, 23 (04) : 1789 - 1796
[2] 3D QSAR modeling study on 7-aminofuro [2,3-c] pyridine derivatives as TAK1 inhibitors using CoMFA and COMSIA
Balasubramanian, Pavithra K.
Balupuri, Anand
Gadhe, Changdev G.
Cho, Seung Joo
[J]. MEDICINAL CHEMISTRY RESEARCH, 2015, 24 (06) : 2347 - 2365
[3] SAMPLE-DISTANCE PARTIAL LEAST-SQUARES - PLS OPTIMIZED FOR MANY VARIABLES, WITH APPLICATION TO COMFA
BUSH, BL
NACHBAR, RB
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1993, 7 (05) : 587 - 619
[4] Estimating antiwear properties of lubricant additives using a quantitative structure tribo-ability relationship model with back propagation neural network
Dai, Kang
Gao, Xinlei
[J]. WEAR, 2013, 306 (1-2) : 242 - 247
[5] Gao X L, 2015, J TRIBOLOGY
[6] Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
Golbraikh, A
Tropsha, A
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2002, 16 (5-6) : 357 - 369
[7] Beware of q2!
Golbraikh, A
Tropsha, A
[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2002, 20 (04) : 269 - 276
[8] MOLECULAR SIMILARITY INDEXES IN A COMPARATIVE-ANALYSIS (COMSIA) OF DRUG MOLECULES TO CORRELATE AND PREDICT THEIR BIOLOGICAL-ACTIVITY
KLEBE, G
ABRAHAM, U
MIETZNER, T
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1994, 37 (24) : 4130 - 4146
[9] 3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5α-reductase inhibitors
Kumar, Rajnish
Kumar, Manoj
[J]. MEDICINAL CHEMISTRY RESEARCH, 2013, 22 (01) : 105 - 114
[10] Mang T., 2001, Lubricants and lubrication

← 1 2 3 →