Issue 9, 2018, Issue in Progress

Chemometric modeling of larvicidal activity of plant derived compounds against zika virus vector Aedes aegypti: application of ETA indices

Abstract

Dengue, zika and chikungunya have severe public health concerns in several countries. Human modification of the natural environment continues to create habitats in which mosquitoes, vectors of a wide variety of human and animal pathogens, thrive, which can bring about an enormous negative impact on public health if not controlled properly. Quantitative structure–activity relationship (QSAR) modeling has been applied in this work with the aim of exploring features contributing to promising larvicidal properties against the vector Aedes aegypti (Diptera: Culicidae). A dataset of 61 plant derived compounds reported in previous literature was used in this present study. A genetic algorithm (GA) was used for QSAR model development employing the “Double Cross Validation” (DCV) tool available at http://teqip.jdvu.ac.in/QSAR_Tools/. The DCV tool removes any bias in descriptor selection from a fixed composition of a training set and often provides an optimum solution in terms of predictivity. Simple topological descriptors, the “Extended Topochemical Atom” (ETA) indices developed by the present authors' group, were used for model development. These descriptors do not require pretreatment of molecular structures by conformational analysis or energy minimization before model development, thus saving computational time and resources. They also avoid ambiguities with respect to the existence of compounds in various conformational states leading to the loss of predictive capability in QSAR models. A number of models were generated from GA, and further, the descriptors appearing in the best model obtained from GA were subjected to partial least squares (PLS) regression to obtain the final robust model. The developed model was validated extensively using different validation metrics to check the reliability and predictivity of the model for enhancing confidence in QSAR predictions. Based on the insights obtained from the PLS model, we can conclude that the presence of hydrogen bond acceptor atoms, the presence of multiple bonds as well as sufficient lipophilicity and a limited polar surface area play crucial roles in regulating the activity of the compounds.

Graphical abstract: Chemometric modeling of larvicidal activity of plant derived compounds against zika virus vector Aedes aegypti: application of ETA indices

Supplementary files

Article information

Article type
Paper
Submitted
08 Dec 2017
Accepted
17 Jan 2018
First published
25 Jan 2018
This article is Open Access
Creative Commons BY license

RSC Adv., 2018,8, 4662-4670

Chemometric modeling of larvicidal activity of plant derived compounds against zika virus vector Aedes aegypti: application of ETA indices

P. De, R. B. Aher and K. Roy, RSC Adv., 2018, 8, 4662 DOI: 10.1039/C7RA13159C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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