Computational Approaches for the Design of Mosquito Repellent Chemicals

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Author(s): Subhash C. Basak*, Apurba K. Bhattacharjee.

Journal Name: Current Medicinal Chemistry

Abstract:

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents.

Objective: The objective of this article is to review the research of results carried out by the authors in the computer-assisted design of novel mosquito repellents.

Method: Two methods in the computational design of repellents have been discussed: a) Quantitative structure activity relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues.

Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules.

Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

Keywords: Mosquito repellent; Quantitative structure activity relationship (QSAR); Mathematical structural descriptors; Hierarchical QSAR; 3D Pharmacophore modeling; virtual screening; design and discovery of NCE (new chemical entity); Computer-assisted molecular modeling (CAMM)

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/0929867325666181029165413
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