scholarly journals QSAR studies on imidazoles and sulfonamides as antidiabetic agents

2019 ◽  
Vol 30 (1) ◽  
pp. 5-13
Author(s):  
Veerasamy Ravichandran ◽  
Rajak Harish
Keyword(s):  
Predictive Power ◽  
Partial Least Square ◽  
Least Square ◽  
Antidiabetic Activity ◽  
Statistical Parameters ◽  
Qsar Studies ◽  
2D Qsar ◽  
Partial Least Square Analysis ◽  
Qsar Models ◽  
The Relationship

Abstract The main objective of the present study was to establish significant and validated QSAR models for imidazoles and sulfonamides to explore the relationship between their physicochemical properties and antidiabetic activity. Two dimensional QSAR models had been developed by multiple linear regression and partial least square analysis methods, and then validated for internal and external predictions. The established 2D QSAR models were statistically significant and highly predictive. The validation methods provided significant statistical parameters with q2 > 0.5 and pred_r2 > 0.6, which proved the predictive power of the models. The developed 2D QSAR models revealed the significance of SlogP and T_N_O_5, and Mol.Wt and SsBrE-index properties of imidazoles and sulfonamides on their antidiabetic activity, respectively. These results should prove to be an essential guide for the further design and development of new imidazoles and sulfonamides having better antidiabetic activity.

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.

QSAR Analysis of Saquinavir Analogues (Peptidomimetics) as Potent HIV‐Protease Inhibitors

2012 ◽  
Vol 2 (3) ◽  
pp. 118-127
Author(s):  
Vandana Saini ◽  
Ajit Kumar
Keyword(s):  
Biological Activity ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Partial Least Square ◽  
Least Square ◽  
Activity Prediction ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Physicochemical Descriptors ◽  
Qsar Models

The correlation of structural features with the biological activity has always played an important role in drug designing process. The present paper discussesthe 2D‐ and 3D‐ Quantitative structure activity relationship (QSAR) studies, performed on a series of compounds related to saquinavir, an established HIV‐protease inhibitor (PI). The analysis was done on structure based calculations using various methods of QSAR like multiple linear regression (MLR), k‐nearest neighbour (k‐NN) and partial least square (PLS), to establish QSAR models for biological activity prediction of unknown compounds. A total of 27 peptidomimetics (Saquinavir analogues) were used for the study and models were developed using a training set of 22 compounds and test set of 5 compounds. The r2 value of 0.959 and crossvalidated r2 (q2) of 0.926 was obtained when models were generated using physicochemical descriptors during 2D‐QSAR analysis. In case of 3D‐QSAR analysis, database alignment of all compounds was done by field fit of steric and electrostatic molecular fields. 3D‐QSAR models generated showed r2 of 0.81 when steric and electrostatic fields were considered as basis of model generation. The meaningful information obtained from the study can be used for the design of saquinavir analogues having better inhibitory activity for HIV‐protease. Also, the QSAR models generated can be very useful to predict the HIV‐PIs and also for virtual screening for identification of new lead molecules.

Modified integrated Islamic CSRD index and financial performance of Malaysian Islamic banks

2020 ◽  
Vol 11 (8) ◽  
pp. 1599-1617
Author(s):  
Fatimah Noor Rashidah Mohd Sofian ◽  
Rusnah Muhamad
Keyword(s):  
Financial Performance ◽  
Stakeholder Theory ◽  
Partial Least Square ◽  
Least Square ◽  
Islamic Banks ◽  
Content Type ◽  
Partial Least Square Analysis ◽  
The Relationship ◽  
Purposive Sample ◽  
Practical Implications

Purpose The purpose of this paper is to examine the relationship between the modified integrated Islamic CSRD index (MIICSRDi) and financial performance of Malaysian Islamic banks as perceived by the stakeholders. Design/methodology/approach This paper used survey questionnaire with a purposive sample of 343 stakeholders of Malaysian Islamic banks. A theoretical framework was developed and tested by using partial least square analysis. Findings The findings reveal that there is a significant positive relationship between the MIICSRDi and financial performance as perceived by the stakeholders. Research limitations/implications There is a lack of empirical research proposing an Islamic CSRD framework that is suitable to be applied within the context of the Malaysian environment. Hence, this paper shows that MIICSRDi in line with the stakeholder theory, Shariah principles and ‘urf principle (customary practice) can be used by Malaysian Islamic banks to increase their performance. Practical implications MIICSRDi can be used as one of the strategies to improve the financial performance of Islamic banks. In fact, it can be instilled in the value-based intermediation introduced by Bank Negara Malaysia for the rebranding of Islamic banks. Originality/value The relationship between perceived MIICSRDi and perceived financial performance is explained in light of the stakeholder theory, Shariah principles (unity, equilibrium, free will, responsibility and tazkiyah) and ‘urf principle (customary practice).

3D-QSAR Studies on 4,5-Dihydro-1H-pyrazolo [4,3-h] Quinazolines as Plk-1, CDK2/A and Aur-A Serine/Threonine Kinase Inhibitors

2020 ◽  
Vol 17 (4) ◽  
pp. 388-395
Author(s):  
Bhoomendra A. Bhongade ◽  
Nikhil D. Amnerkar ◽  
Andanappa K. Gadad
Keyword(s):  
Protein Kinases ◽  
Proliferative Activity ◽  
Ovarian Cancer Cell Line ◽  
3D Qsar ◽  
Partial Least Square ◽  
Least Square ◽  
Cell Cycle Checkpoints ◽  
Hydrogen Bond Donor ◽  
Qsar Studies ◽  
Qsar Models

Background: The family of serine/threonine protein kinases is associated with peculiar tumor cell-cycle checkpoints which are overexpressed in proliferating tissues as well as in cancers, making them as potential targets for cancer chemotherapy. In the present paper, 3D-QSAR studies were carried out on 4,5-dihydro-1H-pyrazolo[4,3-h]quinazolines against serine/threonine protein kinases viz. polo-like 1 (Plk-1), cyclin dependent 2/A (CDK2/A) and Aurora-A (Aur-A) and their in vitro anti-proliferative activity on A2780 ovarian cancer cell line. Methods: 3D-QSAR models were derived using stepwise forward-backward partial least square (SWFB_PLS) regression method using VlifeMDS QSAR plus software and the docking calculations were carried out using Docking Server. Results: The derived statistically significant and predictive 3D-QSAR models exhibited correlation coefficient r2 in the range of 0.875 to 0.966 and predictive r2 in the range of 0.492 to 0.618. The hydrogen bond donor NH group joining the phenyl ring with quinazoline and terminal amide group were found to favored for Plk-1, CDK2/A and anti-proliferative activity. Estimated energy of binding of compound 45 with enzymes was in the range of -8.52 to -9.03. Conclusion: The results of 3D-QSAR studies may be useful in the development of new pyrazolo[ 4,3-h]quinazoline derivatives with better inhibitory activities against serine/threonine kinases.

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 Peran Psychological Capital dalam Hubungan Persepsi Dukungan Manajemen dan Kesiapan untuk Berubah

2019 ◽  
Vol 10 (1) ◽  
pp. 85
Author(s):  
Novia Putri Anggraini ◽  
Fajrianthi Fajrianthi
Keyword(s):  
Psychological Capital ◽  
Readiness For Change ◽  
Partial Least Square ◽  
Least Square ◽  
Management Support ◽  
Partial Least Square Analysis ◽  
Unit Unit ◽  
Permanent Workers ◽  
Relationship Of ◽  
The Relationship

Change is something that will occur in any organization. The main factor that enables the organizations to achieve success in the changes they face is its’ employees’ readiness for change. This study examined the role of psychological capital in the relationship of perceived management support and readiness for change. Data were collected from 198 employees from various departments at PT. X. The sample was selected purposively based on the same criteria, namely: permanent workers from the restructured units at the company. This study used perceived management support,  readiness for change, and psychological capital scales. Data were simultaneously tested using partial least square analysis with the help of Smart PLS 3 software. This study found positive and significant relationship of perceived management support and individual readiness for change, but psychological capital does not mediate the relationship of the perceived management support and individual readiness for change.  Keywords: Perceived management support, psychological capital, readiness for change Abstrak: Perubahan merupakan hal yang pasti akan selalu terjadi pada suatu organisasi. Faktor utama tercapainya keberhasilan dalam perubahan organisasi adalah kesiapan individu untuk berubah. Penelitian ini bertujuan menguji peran psychological capital dalam hubungan persepsi dukungan manajemen dan kesiapan individu untuk berubah. Penelitian ini melibatkan 198 karyawan dari berbagai departemen di perusahaan PT. X.  Kriteria utama pemilihan sampel adalah para karyawan ini adalah pekerja tetap yang bertugas di unit-unit kerja yang mengalami restrukturasi. Data penelitian ini dikumpulkan menggunakan tiga instrumen, yaitu skala persepsi dukungan manajemen, kesiapan individu untuk berubah, dan psychological capital. Data dianalisis menggunakan teknik partial least square dengan bantuan aplikasi Smart PLS 3. Hasil penelitian menunjukkan bahwa terdapat hubungan yang positif dan signifikan antara persepsi dukungan manajemen dan kesiapan individu untuk berubah, namun psychological capital tidak terbukti memediasi hubungan antara persepsi dukungan manajemen dan kesiapan individu untuk berubah tersebut.

scholarly journals Executives Compensation Impact Toward Shareholder Wealth: Company Performance (Empirical Study of Listed Companies in Indonesia Stock Exchange and Categorized as LQ45 Index)

2020 ◽  
Vol 4 (1) ◽  
pp. 91-111
Author(s):  
Ananto Prabowo ◽  
Devinta Palupi Indah Sari
Keyword(s):  
Sampling Method ◽  
Stock Exchange ◽  
Shareholder Wealth ◽  
Partial Least Square ◽  
Least Square ◽  
Company Performance ◽  
Partial Least Square Analysis ◽  
Inner Model ◽  
Independent Variable ◽  
The Relationship

This research aimed to examine the relationship between executives compensation toward shareholder wealth with company performance as a moderating variable. The first is to examine whether executives compensation influences company performance. Secondly, it examines whether executives compensation influences shareholder wealth. Thirdly, it examines whether company performance influences shareholder wealth. Lastly is to examine whether executives compensation influences shareholder wealth with company performance as moderating variable. The populations in this research are using the company that listed in Indonesia Stock Exchange (IDX) and categorized as LQ45 index that falls from 2013-2015. This research uses a purposive sampling method to collect a sample. The sample selected was analyzed using PLS (Partial Least Square) analysis which is an outer model and inner model. The results of this study show that executives compensation does not have a role to determine company performance. The second result shows that executives compensation has positive and influence shareholder wealth significantly. Another result shows that company performance has positive and influence shareholder wealth significantly. The last result shows that company performance is not a moderating variable in the relationship between executives compensation and shareholder wealth. Company performance is an independent variable that has a positive and significant relationship with shareholder wealth

scholarly journals Chemometric and QSAR analysis of some thiadiazines as potential antifungal agents

2017 ◽  
pp. 117-126
Author(s):  
Milica Karadzic ◽  
Strahinja Kovacevic ◽  
Lidija Jevric ◽  
Sanja Podunavac-Kuzmanovic
Keyword(s):  
Antifungal Activity ◽  
Antifungal Agents ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Linear Modeling ◽  
Statistical Parameters ◽  
Qsar Analysis ◽  
Qsar Models

Quantitative structure-activity relationship (QSAR) analysis has been performed in order to predict the antifungal activity of dihydroindeno and indeno thiadiazines against toxigenic fungus Aspergillus flavus. The studied compounds were classified according to their lipophilicity using the principal component analysis (PCA). The partial least square regression (PLSR) was used to distinguish the most important molecular descriptors for non-linear modeling. Artificial neural networks (ANNs) were applied for the antifungal activity prediction. The best QSAR models were validated by statistical parameters and graphical methods. High agreement between the observed and predicted antifungal activity values indicated the good quality of the derived QSAR models. The obtained QSAR-ANN models can be used to predict the antifungal activity of dihydroindeno and indeno thiadiazines and of structurally similar compounds. The modeling of the antifungal activity can contribute to the synthesis of new antifungal agents with better ability to protect food and feed from the mycotoxins.

scholarly journals The Influence of Leadership Style and Organizational Culture by Mediating Job Satisfaction on Organizational Commitment Case Study in Employees Of Islamic Education Institution

2020 ◽  
Vol 6 (3) ◽  
pp. 616
Author(s):  
Fatmah Bagis ◽  
Akhmad Darmawan ◽  
Arini Hidayah ◽  
Mastur Mujib Ikhsani
Keyword(s):  
Job Satisfaction ◽  
Organizational Culture ◽  
Organizational Commitment ◽  
Leadership Style ◽  
Education Institution ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Analysis ◽  
The Relationship

Abstract - This study aims to describe the influence of leadership style and organizational culture with the mediating variables of job satisfaction on organizational commitment. This study uses a case study method for employees of educational institutions in Purwokerto. Respondents in this study were 74 employees from management level to staff level. PLS (Partial Least Square) analysis using SmartPLS 3.0 is the analysis technique used in this study. The results obtained are first, Leadership Style has no significant effect on Job Satisfaction. Second, Organizational Culture has a significant effect on Job Satisfaction, and Third, Job Satisfaction has a significant effect on Organizational Commitment. Based on the research results prove that Job Satisfaction can only mediate the relationship between Organizational Culture and Organizational Commitment while the relationship between Leadership Style and Organizational Commitment cannot be mediated by Job Satisfaction. Keywords: leadership style, organizational culture, job satisfaction, organizational commitment

Understanding fintech continuance: perspectives from self-efficacy and ECT-IS theories

2020 ◽  
Vol 120 (9) ◽  
pp. 1659-1689 ◽  
Author(s):  
Wen-Lung Shiau ◽  
Ye Yuan ◽  
Xiaodie Pu ◽  
Soumya Ray ◽  
Charlie C. Chen
Keyword(s):  
Self Efficacy ◽  
Structural Equation ◽  
Predictive Power ◽  
Partial Least Square ◽  
Perceived Usefulness ◽  
Least Square ◽  
Equation Modeling ◽  
Content Type ◽  
Domain Specific ◽  
The Relationship

PurposeThe purpose of this study is to clarify theory and identify factors that could explain the level of fintech continuance intentions with an expectation confirmation model that integrates self-efficacy theory.Design/methodology/approachWith data collected from 753 fintech users, this study applies partial least square structural equation modeling to compare and select the research model with the most predictive power.FindingsThe results show that financial self-efficacy, technological self-efficacy and confirmation positively affect perceived usefulness. Among these factors, financial self-efficacy and technological self-efficacy have both direct and indirect effects through confirmation on perceived usefulness. Perceived usefulness and confirmation are positively related to satisfaction. Finally, perceived usefulness and satisfaction positively influence fintech continuance intentions.Originality/valueTo the best of our knowledge, this is one of the earliest studies that investigates the effect of domain-specific self-efficacy on fintech continuance intentions, which enriches the existing research on fintech and deepens our understanding of users' fintech continuance intentions. We distinguish between financial self-efficacy and technological self-efficacy and specify the relationship between self-efficacy and continuance intentions. Moreover, this study highlights the importance of assessing a model's predictive power using the PLSpredict technique and provides a reference for model selection.

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