scholarly journals QSAR STUDY OF XANTHONE DERIVATIVES AS ANTI PLASMODIAL AGENTS

2010 ◽  
Vol 10 (3) ◽  
pp. 357-362 ◽  
Author(s):  
Amanatie Amanatie ◽  
Jumina Jumina ◽  
Mustofa Mustofa ◽  
M. Hanafi ◽  
Ria Armunanto
Keyword(s):  
Predictive Power ◽  
Qsar Model ◽  
Linear Regression Method ◽  
Deep Insight ◽  
Qsar Study ◽  
Xanthone Derivatives ◽  
Qsar Models ◽  
Inhibitory Activities ◽  
Semi Empirical ◽  
Insight Into

Xanthones and their derivatives have been reported to exhibit inhibitory activities towards Plasmodium falciparum. To provide deep insight into the correlation between inhibitory activities and structures of xanthones, linear regression method was employed to establish QSAR models for 16 xanthone derivatives that have diverse structures. The accuracy and predictive power of the proposed QSAR model were verified by semi empirical PM3 method, optimation, and validation. The result showed that the best model is model 3 i.e. Log 1/IC50 = Σ (-1.446)qO(7)+ (-8.775)q.C(12) + (-10.592)qC(13) + 1,979; Y = PRESS = 1.124192.

scholarly journals A QSAR Modeling on Aurone Derivatives as Antimalarial Agents

2020 ◽  
Vol 32 (11) ◽  
pp. 2839-2845
Author(s):  
R. Hadanau
Keyword(s):  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Multilinear Regression ◽  
Qsar Modeling ◽  
Qsar Analysis ◽  
Antimalarial Agents ◽  
Inhibition Concentration ◽  
Qsar Models ◽  
Semi Empirical ◽  
Statistical Criteria

A quantitative structure activity relationship (QSAR) analysis was performed on several compound and aurone derivatives (1-16) and 17-21 compounds were used as internal and external tests, respectively. Studies have investigated aurone derivatives; however, for aurone compounds, QSAR analysis has not been conducted. The semi-empirical PM3 method of HyperChem for Windows 8.0 was used to optimise the aurone derivative structures to acquire descriptors. For 15 influential descriptors, the multilinear regression MLR analysis was conducted by employing the backward method, and four new QSAR models were obtained. According to statistical criteria, model 2 was the optimum QSAR model for predicting the inhibition concentration (IC50) theoretical value against novel aurone derivatives. The modelling of 40 (22-61) aurone compounds was achieved. Six novel compounds (54, 55, 58, 59, 60, and 61) were synthesized in a laboratory because the IC50 of these compounds was lower than that of chloroquine (IC50 = 0.14 μM).

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 Structure Activity Relationships, QSAR Modeling and Drug-Like Calculations of TP Inhibition of 1,3,4-Oxadiazoline-2-Thione Derivatives

2014 ◽  
Vol 37 ◽  
pp. 113-124 ◽  
Author(s):  
Zineb Almi ◽  
Salah Belaidi ◽  
Touhami Lanez ◽  
Noureddine Tchouar
Keyword(s):  
Predictive Power ◽  
Cross Validation ◽  
Molecular Descriptor ◽  
Qsar Model ◽  
Qsar Modeling ◽  
Qsar Studies ◽  
Structure Activity ◽  
Qsar Models ◽  
Leave One Out

QSAR studies have been performed on twenty-one molecules of 1,3,4-oxadiazoline-2-thiones. The compounds used are among the most thymidine phosphorylase (TP) inhibitors. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and TP inhibition of the 1,3,4-oxadiazoline-2-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: logP, HE, Pol, MR, MV, and MW, qO1, SAG, for the TP inhibitory activity. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.

QSAR and Structure-Based Docking Studies of Aryl Pyrido[2,3-d]pyrimidin-7(8H)-ones

2018 ◽  
Vol 3 (1) ◽  
pp. 43-73 ◽  
Author(s):  
Jyoti Durgapal ◽  
Neha Bisht ◽  
Muneer Alam ◽  
Dipiksha Sharma ◽  
Mohd Salman ◽  
...  
Keyword(s):  
Linear Regression ◽  
Multiple Linear Regression ◽  
Model Validation ◽  
Biological Activities ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Docking Studies ◽  
Linear Regression Method ◽  
Qsar Models

The target of the present study has been to carry out computer-aided anticancer drug design utilizing genetic algorithm-multiple linear regression (GA-MLR) based quantitative structure activity relationship (QSAR) of fibroblast growth factor (FGFr) inhibition of pyrido[2,3-d]pyrimidine-7(8H)-one compounds utilizing different classes of computed structural descriptors. A QSAR model was developed utilizing a combination of constitutional, functional group, geometrical and atom-centered fragment indices by multiple linear regression method and the model validation was performed by searching the predictability of the QSAR models. After outlier analyses through applicability domain, the model validation results were improved. In this connection, molecular docking studies were performed to predict the mode of binding and important structural features necessary for producing biological activities. This attempt could be helpful for further modeling of potent less toxic anticancer chemotherapeutics in these congeners.

scholarly journals Design and Synthesis of a Novel PLK1 Inhibitor Scaffold Using a Hybridized 3D-QSAR Model

2021 ◽  
Vol 22 (8) ◽  
pp. 3865
Author(s):  
Youri Oh ◽  
Hoyong Jung ◽  
Hyejin Kim ◽  
Jihyun Baek ◽  
Joonhong Jun ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Cell Cycle Progression ◽  
3D Qsar ◽  
Qsar Model ◽  
Cycle Progression ◽  
Qsar Studies ◽  
Design And Synthesis ◽  
Qsar Models ◽  
Inhibitory Activities ◽  
Anticancer Drug Resistance

Polo-like kinase 1 (PLK1) plays an important role in cell cycle progression and proliferation in cancer cells. PLK1 also contributes to anticancer drug resistance and is a valuable target in anticancer therapeutics. To identify additional effective PLK1 inhibitors, we performed QSAR studies of two series of known PLK1 inhibitors and proposed a new structure based on a hybridized 3D-QSAR model. Given the hybridized 3D-QSAR models, we designed and synthesized 4-benzyloxy-1-(2-arylaminopyridin-4-yl)-1H-pyrazole-3-carboxamides, and we inspected its inhibitory activities to identify novel PLK1 inhibitors with decent potency and selectivity.

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.

Synthesis, inhibitory activities, and QSAR study of xanthone derivatives as α-glucosidase inhibitors

2008 ◽  
Vol 16 (15) ◽  
pp. 7185-7192 ◽  
Author(s):  
Yan Liu ◽  
Zhuofeng Ke ◽  
Jianfang Cui ◽  
Wen-Hua Chen ◽  
Lin Ma ◽  
...  
Keyword(s):  
Qsar Study ◽  
Xanthone Derivatives ◽  
Glucosidase Inhibitors ◽  
Inhibitory Activities

Thousands of human sequences provide deep insight into single genomes

Nature ◽  
2020 ◽  
Vol 581 (7809) ◽  
pp. 385-386
Author(s):  
Deanna M. Church
Keyword(s):  
Deep Insight ◽  
Insight Into

DESIGN OF NEW PEROXISOME PROLIFERATORS GAMMA ACTIVATED RECEPTOR AGONISTS (PPARγ) VIA QSAR BASED MODELING

2018 ◽  
pp. 23-26 ◽  
Author(s):  
Tripathi RB ◽  
Jain J ◽  
Siddiqui AW
Keyword(s):  
Molecular Descriptor ◽  
Binding Pocket ◽  
Peroxisome Proliferators ◽  
Qsar Study ◽  
Qsar Analysis ◽  
Qsar Models ◽  
Artery Disease ◽  
Peroxisome Proliferators Activated Receptors ◽  
Recent Attention

The Peroxisome proliferators-activated receptors (PPARs) are one of the nuclear fatty acid receptors, which contain a type II zincfinger DNA binding pattern and a hydrophobic ligand binding pocket. These receptors are thought to play an essential role in metabolic diseasessuch as obesity, insulin resistance, and coronary artery disease. Therefore Peroxisome Proliferators-Activated Receptor (PPARγ) activators havedrawn great recent attention in the clinical management of type 2 diabetes mellitus, prompting several attempts to discover and optimize newPPARγ activators. Objective: The aim of the study was to finding new selective human PPARγ (PPARγ) modulators that are able to improveglucose homeostasis with reduced side effects compared with TZDs and identify the specific molecular descriptor and structural constraint toimprove the agonist activity of PPARγ analogs. Material and Method: Software’s that was used for this study include S.P. Gupta QSARsoftware (QSAR analysis), Valstat (Comparative QSAR analysis and calculation of L-O-O, Q2, r2, Spress), BILIN (Comparative QSAR analysisand calculation of Q2, r, S, Spress, and F), etc., allowing directly performing statistical analysis. Then multiple linear regression based QSARsoftware (received from BITS-Pilani, India) generates QSAR equations. Result and Discussion: In this study, we explored the quantitativestructure–activity relationship (QSAR) study of a series of meta-substituted Phenyl-propanoic acids as Peroxisome Proliferators Gamma activatedreceptor agonists (PPARγ).The activities of meta-substituted Phenyl-propanoic acids derivatives correlated with various physicochemical, electronic and steric parameters.Conclusion: The identified QSAR models highlighted the significance of molar refractivity and hydrophobicity to the biological activity.

Interpretable SMILES-based QSAR model of inhibitory activity of sirtuins 1 and 2

2020 ◽  
Vol 23 ◽  
Author(s):  
Apilak Worachartcheewan ◽  
Alla P. Toropova ◽  
Andrey A. Toropov ◽  
Reny Pratiwi ◽  
Virapong Prachayasittikul ◽  
...  
Keyword(s):  
Histone Deacetylases ◽  
Rational Design ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Sirtuin 1 ◽  
Data Set ◽  
Functional Roles ◽  
Molecular Features ◽  
Oecd Principles ◽  
Qsar Models

Background: Sirtuin 1 (Sirt1) and sirtuin 2 (Sirt2) are NAD+ -dependent histone deacetylases which play important functional roles in removal of the acetyl group of acetyl-lysine substrates. Considering the dysregulation of Sirt1 and Sirt2 as etiological causes of diseases, Sirt1 and Sirt2 are lucrative target proteins for treatment, thus there has been great interest in the development of Sirt1 and Sirt2 inhibitors. Objective: This study compiled the bioactivity data of Sirt1 and Sirt2 for the construction of quantitative structure-activity relationship (QSAR) models in accordance with the OECD principles. Method: Simplified molecular input line entry system (SMILES)-based molecular descriptors were used to characterize the molecular features of inhibitors while the Monte Carlo method of the CORAL software was employed for multivariate analysis. The data set was subjected to 3 random splits in which each split separated the data into 4 subsets consisting of training, invisible training, calibration and external sets. Results: Statistical indices for the evaluation of QSAR models suggested good statistical quality for models of Sirt1 and Sirt2 inhibitors. Furthermore, mechanistic interpretation of molecular substructures that are responsible for modulating the bioactivity (i.e. promoters of increase or decrease of bioactivity) was extracted via the analysis of correlation weights. It exhibited molecular features involved Sirt1 and Sirt2 inhibitors. Conclusion: It is anticipated that QSAR models presented herein can be useful as guidelines in the rational design of potential Sirt1 and Sirt2 inhibitors for the treatment of Sirtuin-related diseases.

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