QSAR study of 2,4-disubstituted phenoxyacetic acid derivatives as a CRTh2 receptor antagonists

2009 ◽  
Vol 63 (4) ◽  
Author(s):  
Abhishek Jain ◽  
Veerasamy Ravichandran ◽  
Rajesh Singh ◽  
Vishnukanth Mourya ◽  
Ram Agrawal
Keyword(s):  
Receptor Antagonist ◽  
Correlation Coefficient ◽  
Statistical Significance ◽  
Linear Regression Analysis ◽  
External Validation ◽  
Qsar Model ◽  
Multiple Linear Regression Analysis ◽  
Phenoxyacetic Acid ◽  
Qsar Study ◽  
Qsar Studies

AbstractIn pursuit of better CRTh2 receptor antagonist agents, QSAR studies were performed on a series of 2,4-disubstituted phenoxyacetic acid derivatives. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected; having the correlation coefficient R = 0.904, standard error of estimation SEE = 0.456 and the cross validated squared correlation coefficient Q 2 = 0.739. Predictive ability of the selected model was also confirmed by the leave one out cross validation method and by leave 33 % out Q 2 = 0.688. The QSAR model indicates that the descriptors (logP, SI3, LM, and DVZ) play an important role in the CRTh2 receptor antagonist activities. Results of the present study may be useful in the designing of more potent 2,4-disubstituted phenoxyacetic acid derivatives as CRTh2 receptor antagonist agents.

Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study

2008 ◽  
Vol 62 (6) ◽  
Author(s):  
Veerasamy Ravichandran ◽  
Abhishek Jain ◽  
Vishnukanth Mourya ◽  
Ram Agrawal
Keyword(s):  
Correlation Coefficient ◽  
Statistical Significance ◽  
Linear Regression Analysis ◽  
External Validation ◽  
Qsar Model ◽  
Chemical Parameters ◽  
Qsar Study ◽  
Physico Chemical ◽  
Qsar Models ◽  
Anti Hiv

AbstractA QSAR study on a series of pyrimidinyl and triazinyl amines was performed to explore the physico-chemical parameters responsible for their anti-HIV activity and cytotoxicity. Physico-chemical parameters were calculated using WIN CAChe 6.1. Stepwise multiple linear regression analysis was carried out to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The selected best QSAR models showed correlation coefficient R of 0.914 and 0.901, and cross-validated squared correlation coefficient Q 2 of 0.685 and 0.691 for anti-HIV activity and cytotoxicity, respectively. The developed significant QSAR model indicates that hydrophobicity of the whole molecule plays an important role in the anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amine derivatives. When hydrophobicity is increased, anti-HIV activity of the present series of compounds is decreased leading to high cytotoxicity.

scholarly journals QSAR Analysis of 5-Substituted-2-Benzoyl-aminobenzoic acids as PPAR Modulator

2004 ◽  
Vol 1 (5) ◽  
pp. 243-250 ◽  
Author(s):  
R. Hemalatha ◽  
L. K. Soni ◽  
A. K. Gupta ◽  
S. G. Kaskhedikar
Keyword(s):  
Linear Regression Analysis ◽  
Qsar Model ◽  
Multiple Linear Regression Analysis ◽  
Quantitative Structure Activity Relationship ◽  
Statistical Regression ◽  
Qsar Study ◽  
Qsar Analysis ◽  
Aminobenzoic Acids ◽  
Leave One Out ◽  
Α Activity

A quantitative structure activity relationship (QSAR) study on a series of analogs of 5-aryl thiazolidine-2, 4-diones with activity on PPAR-α and PPAR-γwas made using combination of various thermodynamic, electronic and spatial descriptors. Several statistical regression expressions were obtained using multiple linear regression analysis. The best QSAR model was further validated by leave one out cross validation method. The studied revealed that for dual PPAR-α/γactivity dipole-dipole energy and PMI-Z play significant role and contributed positively for PPAR-γand PPAR-α activity respectively. Thus, QSAR brings important structural insight to aid the design of dual PPAR-α /γreceptor agonist.

A QSAR STUDY OF SUBSTITUTED PYRAZOLINE DERIVATIVES AS POTENTIAL ANTI-TUBERCULOSIS AGENTS

INDIAN DRUGS ◽  
2017 ◽  
Vol 54 (04) ◽  
pp. 22-31
Author(s):  
M. C Sharma ◽  
Keyword(s):  
Statistical Significance ◽  
External Validation ◽  
Model Development ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Partial Least Square ◽  
Least Square ◽  
Qsar Study ◽  
Partial Least Square Analysis ◽  
Qsar Models

A quantitative structure–activity relationship (QSAR) of a series of substituted pyrazoline derivatives, in regard to their anti-tuberculosis activity, has been studied using the partial least square (PLS) analysis method. QSAR model development of 64 pyrazoline derivatives was carried out to predict anti-tubercular activity. Partial least square analysis was applied to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model with good external and internal predictivity for the training and test set has shown cross validation (q2) and external validation (pred_r2) values of 0.7426 and 0.7903, respectively. Two-dimensional QSAR analyses of such pyrazoline derivatives provide important structural insights for designing potent antituberculosis drugs.

scholarly journals The influence of servant leadership on job satisfaction with individual character as a moderating variable

2021 ◽  
Vol 19 (1) ◽  
pp. 445-455
Author(s):  
Bakri Hasanuddin ◽  
Mustainah M ◽  
Pricylia Chintya Dewi Buntuang
Keyword(s):  
Job Satisfaction ◽  
Servant Leadership ◽  
Correlation Coefficient ◽  
Linear Regression Analysis ◽  
Sampling Technique ◽  
Multiple Linear Regression Analysis ◽  
Emotional Healing ◽  
A Value ◽  
Individual Character ◽  
Central Sulawesi

This study aims to investigate the influence of servant leadership on job satisfaction with individual character as a moderating variable. It used a quantitative approach with multiple linear regression analysis. The population of this study were employees of the Central Sulawesi province industry and trade office. It involved 72 samples selected using a purposive sampling technique. The results showed that servant leadership significantly influence job satisfaction with a value of 82.5%. The most significant factor affecting job satisfaction is wisdom (correlation coefficient = 0.863) in which the higher the wisdom, the higher the job satisfaction. The next factor is persuasive mapping in which the higher the persuasive mapping, the higher the job satisfaction (correlation coefficient = 0.697). Then, it was followed by altruistic calling with the correlation coefficient value of 0.524 in which the higher the altruistic calling, the higher the job satisfaction. The last is emotional healing with a correlation coefficient value of 0.291 in which the higher the emotional healing, the higher the job satisfaction. On the other hand, organizational stewardship is the only factor does not influence the job satisfaction (correlation coefficient = 0.009).

scholarly journals QSAR studies for the acute toxicity of nitrobenzenes to the Tetrahymena pyriformis

2014 ◽  
Vol 79 (9) ◽  
pp. 1111-1125 ◽  
Author(s):  
Dan-Dan Wang ◽  
Lin-Lin Feng ◽  
Guang-Yu He ◽  
Hai-Qun Chen
Keyword(s):  
Statistical Significance ◽  
External Validation ◽  
Tetrahymena Pyriformis ◽  
Quantitative Structure Activity Relationship ◽  
Partial Least Square ◽  
Molecular Structures ◽  
Least Square ◽  
Qsar Studies ◽  
Qsar Models ◽  
Leave One Out

Quantitative structure-activity relationship (QSAR) models play a key role in finding the relationship between molecular structures and the toxicity of nitrobenzenes to Tetrahymena pyriformis. In this work, genetic algorithm, along with partial least square (GA-PLS) was employed to select optimal subset of descriptors that have significant contribution to the toxicity of nitrobenzenes to Tetrahymena pyriformis. A set of five descriptors, namely G2, HOMT, G(Cl?Cl), Mor03v and MAXDP, was used for the prediction of the toxicity of 45 nitrobenzene derivatives and then were used to build the model by multiple linear regression (MLR) method. It turned out that the built model, whose stability was confirmed using the leave-one-out validation and external validation test, showed high statistical significance (R2=0.963, Q2LOO=0.944). Moreover, Y-scrambling test indicated there was no chance correlation in this model.

scholarly journals Managing risk in ski resorts: Environmental factors affecting actual and estimated speed on signposted groomed slopes in a cohort of adult recreational alpine skiers

PLoS ONE ◽  
2021 ◽  
Vol 16 (8) ◽  
pp. e0256349
Author(s):  
Luis Carus ◽  
Isabel Castillo
Keyword(s):  
Wind Speed ◽  
Correlation Coefficient ◽  
Environmental Conditions ◽  
Pearson Correlation ◽  
Statistical Significance ◽  
Linear Regression Analysis ◽  
Maximum Speed ◽  
Pearson Correlation Coefficient ◽  
Ski Resorts

Background Certain weather conditions are clearly harmful, increasing the risk of injury of winter sports participants substantially. The objective of this study was to investigate actual speeds of skiers on signposted groomed slopes and to measure their skill to accurately estimate them with regard to environmental conditions such as visibility, sky cover, snow quality, wind and temperature. Methods The data were obtained from a sample of 421 adult recreational skiers taking ski courses. The Pearson correlation coefficient was used to explore the relationship between actual and estimated speed for all participants. Multiple linear regression analysis was used to measure the effect of environmental conditions on both the skiers’ actual speeds and their errors of estimation. Values of 0.05 or less were considered to indicate statistical significance. Results The Pearson correlation coefficient between estimated and actual speed was 0.90 (P < 0.001). Skiers underestimated their actual speed on average by 13.06 km/h or 24.1%. Visibility, quality of snow and wind speed were shown to significantly affect both actual maximum speed and estimated speed. Good visibility, grippy snow and calm wind were associated with both the highest actual maximum speed and the lowest ability to estimate it. Conclusion Certain environmental conditions are associated with the actual speed at which skiers travel and with their ability to estimate it. Visibility, quality of snow and wind speed seem to influence both actual speed and the ability to estimate it while sky cover and temperature do not. A reinforced understanding of skiing speed on signposted groomed slopes is useful to gain insight into crashes and the mechanisms of resulting injuries, to evaluate means of protection and to devise successful prevention policies in ski resorts.

scholarly journals PENINGKATAN KEPUASAN KERJA GURU DENGAN CARA PENGUATAN KEPEMIMPINAN TRANSFORMASIONAL DAN BUDAYA ORGANISASI

2020 ◽  
Vol 8 (2) ◽  
pp. 99-104
Author(s):  
Siti Julaeha ◽  
M Entang ◽  
Herfina .
Keyword(s):  
Job Satisfaction ◽  
Transformational Leadership ◽  
Organizational Culture ◽  
Correlation Coefficient ◽  
Significant Relationship ◽  
Linear Regression Analysis ◽  
Multiple Linear Regression Analysis ◽  
Teacher Job Satisfaction ◽  
Coefficient Of Determination ◽  
Significance Levels

IMPROVING TEACHER JOB SATISFACTION BY STRENGTHENING TRANSFORMATIONAL LEADERSHIP AND ORGANIZATIONAL CULTUREThis study is intended to empirically determining teacher job satisfaction by strengthening transformational leadership and organizational culture of honorary teachers of private vocational schools at Cibungbulang District. The number of research sample was 158 teachers taken using proportional random sampling techniques. The utilizing method was the correlational method. Hypothesis testing was carried out using parametric statistical analysis in the form of simple and multiple linear regression analysis, simple and multiple correlation analysis with significance levels α = 0.01 and α = 0.05. This research resulted in four conclusions. Firstly, there was a positive and significant relationship between transformational leadership and teacher job satisfaction where the correlation coefficient ry1 = 0.588, the coefficient of determination Ry12 = 0.3461.  Secondly, there was a positive and significant relationship between organizational culture and teacher job satisfaction where the correlation coefficient ry2 = 0.626, the coefficient of determination Ry22 = 0.3914. Thirdly, there was a positive and significant relationship between both transformational leadership and organizational culture with teacher job satisfaction where the correlation coefficient ry.12 = 0.71 and the coefficient of determination Ry.122 = 0.504. Fourthly, the job satisfaction could be improved by strengthening transformational leadership and organizational culture, both separately or altogether. It can be concluded that teacher job satisfaction can be improved by strengthening transformational leadership and organizational culture.

scholarly journals Intradialytic Complication and Associated Factors among Patients Undergoing Hemodialysis

2021 ◽  
Vol 8 (3) ◽  
pp. 378-385
Author(s):  
Yeni Kartika Sari ◽  
Ning Arti Wulandari ◽  
Sandi Alfa Wiga Arsa ◽  
Iwit Rata Ari Dewi
Keyword(s):  
Correlation Coefficient ◽  
Linear Regression Analysis ◽  
Rank Correlation ◽  
Multiple Linear Regression Analysis ◽  
Management Options ◽  
Life Threatening ◽  
Stage Renal Disease ◽  
End Stage ◽  
Spearman Rank Correlation Test

Hemodialysis is one of the vital management options for end-stage renal disease (ERDS) patients. Adequate hemodialysis can make a good quality of patient life. Hemodialysis patient commonly has experienced intradialytic complications, and it can be life-threatening. ESRD patients who are not compliant with fluid and dietary restrictions raised Intradialytic weight gain (IDWG), and blood pressure leads to intradialytic complications. This study aimed to determine factors associated with intradialytic complications among undergoing hemodialytic patients in Blitar. The data analysis used Multiple linear regression analysis to ascertain the possible factors that influence intradialytic complications. The sample was 55 hemodialysis patients with intradialytic complications. Based on this study, the Spearman Rank correlation test results, the factor that correlated with intradialytic complications was patient compliance with a Sig (2-tailed) value of 0.016 with a correlation coefficient value of -0.26. The correlation coefficient in the results above was negative, namely -0.263 so that the correlation between the two variables was not unidirectional. The higher compliance showed, the lower the intradialytic complications. The odds ratio (OR) value between adherence and the occurrence of intradialytic complications was 3,229. That value meant that patients with kidney failure who do not comply with the diet will have a 3-fold risk of intradialytic complications compared to patients with renal failure who comply. This result emphasizes the need for constant motivation and education at frequent intervals to ensure better adherence.

scholarly journals Structure-Hepatoprotective Activity Relationship Study of Iridoids

2020 ◽  
Vol 5 (3) ◽  
pp. 108-118
Author(s):  
Durbek Usmanov ◽  
Bakhtiyor Rasulev ◽  
Vladimir Syrov ◽  
Ugiloy Yusupova ◽  
Nurmurod Ramazonov
Keyword(s):  
High Performance ◽  
Statistical Significance ◽  
Linear Regression Analysis ◽  
Predictive Ability ◽  
Multiple Linear Regression Analysis ◽  
Hepatoprotective Activity ◽  
Activity Relationship ◽  
Quantum Chemical Descriptors ◽  
Qsar Analysis

Iridoids, the largest class of monoterpenoids, are widespread group of substances present in various plant organisms. This study is devoted to investigation of the hepatoprotective activity of a series of iridoid compounds with application of a quantitative structure-activity relationship (QSAR) analysis. The investigated activity was based on in vitro experimental data, where iridoids' effects on CCl4-induced hepatocytes' damage were obtained. The QSAR analysis was carried out using a combination of genetic algorithm for variable selection and multiple linear regression analysis. A set of calculated descriptors was used for modeling, including quantum-chemical descriptors. Several high-performance models were developed and the best model describing the hepatoprotective activity of iridoids is proposed. The model obtained in this study shows not only a statistical significance, but also excellent predictive ability. The obtained model can be used to estimate the hepatoprotective activity of new substituted iridoids.

scholarly journals A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach

2019 ◽  
Vol 2019 ◽  
pp. 1-18 ◽  
Author(s):  
Shola Elijah Adeniji ◽  
Sani Uba ◽  
Adamu Uzairu ◽  
David Ebuka Arthur
Keyword(s):  
Correlation Coefficient ◽  
Theoretical Approach ◽  
External Validation ◽  
Qsar Model ◽  
Multidrug Resistant ◽  
Internal Validation ◽  
Design And Synthesis ◽  
Chemical Structures ◽  
Validation Test ◽  
Leave One Out

Development of more potent antituberculosis agents is as a result of emergence of multidrug resistant strains of M. tuberculosis. Novel compounds are usually synthesized by trial approach with a lot of errors, which is time consuming and expensive. QSAR is a theoretical approach, which has the potential to reduce the aforementioned problem in discovering new potent drugs against M. tuberculosis. This approach was employed to develop multivariate QSAR model to correlate the chemical structures of the 2,4-disubstituted quinoline analogues with their observed activities using a theoretical approach. In order to build the robust QSAR model, Genetic Function Approximation (GFA) was employed as a tool for selecting the best descriptors that could efficiently predict the activities of the inhibitory agents. The developed model was influenced by molecular descriptors: AATS5e, VR1_Dzs, SpMin7_Bhe, TDB9e, and RDF110s. The internal validation test for the derived model was found to have correlation coefficient (R2) of 0.9265, adjusted correlation coefficient (R2 adj) value of 0.9045, and leave-one-out cross-validation coefficient (Q_cv∧2) value of 0.8512, while the external validation test was found to have (R2 test) of 0.8034 and Y-randomization coefficient (cR_p∧2) of 0.6633. The proposed QSAR model provides a valuable approach for modification of the lead compound and design and synthesis of more potent antitubercular agents.

Sign in / Sign up

Export Citation Format

Share Document