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<p>3D QSAR analysis on quinoxaline derivatives as anti-malarial using K-nearest neighbour molecular field analysis</p><p> </p>

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Title Statement <p>3D QSAR analysis on quinoxaline derivatives as anti-malarial using K-nearest neighbour molecular field analysis</p><p> </p>
 
Added Entry - Uncontrolled Name Mishra, Achal ; FPS SSTC
Vaishnav, Yogesh ; Faculty of Pharmaceutical Sciences Shri Shankaracharya Technical Campus, Bhilai 491 001, India
Jha, Arvind Kumar; Faculty of Pharmaceutical Sciences Shri Shankaracharya Technical Campus, Bhilai 491 001, India
Verma, Shekhar ; University College of Pharmacy, Pt Deendayal Upadhyay Memorial Health Sciences and Ayush University, Raipur 493 661, India
Chhattisgarh Council of Science and Technology
 
Uncontrolled Index Term 3D-QSAR, kNN-MFA, antimalarial, quinoxaline derivatives, sphere exclusion (SE) algorithm
 
Summary, etc. <p>In the present article, k nearest neighbour molecular field analysis (kNN-MFA) method was used to develop a three dimensional quantitative structure activity relationship (3D-QSAR) model. In this study 37 derivatives of quinoxaline having antimalarial activity were used. Sphere exclusion (SE) algorithm was used to create the biological activity data set in to into training and test set. For model generation kNN-MFA method has coupled with stepwise, simulated annealing and genetic algorithm this method provides various models, in which the most significant model developed by stepwise backward-forward method with predictive internal q<sup>2</sup>=0.7589 and external predictivity (pred_r<sup>2</sup> = 0.4752). In the presented model electrostatic descriptors play crucial role for activity. Electrostatic descriptor (E_137) indicates regions in which electron withdrawing groups are favourable and descriptor (E_939) represents electron rich or electron donating groups are advantageous in particular region. The counter map/ plot of this model further helps to understand the relationship of structural feature of derivative of quinoxaline and its biological activity this would be applied for designing of new potent antimalarial containing quinoxaline as lead.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-06-30 14:47:49
 
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http://op.niscair.res.in/index.php/IJCB/article/view/39630
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 5 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCB/article/download/39630/465523826
http://op.niscair.res.in/index.php/IJCB/article/download/39630/465523827
 
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