Computational approaches for the design of mosquito repellent chemicals

Subhash C. Basak, Apurba K. Bhattacharjee

Research output: Contribution to journalReview article

1 Scopus citations

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 results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: 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.

Original languageEnglish (US)
Pages (from-to)32-41
Number of pages10
JournalCurrent medicinal chemistry
Volume27
Issue number1
DOIs
StatePublished - Jan 1 2020

    Fingerprint

Keywords

  • 3D Pharmacophore modeling
  • Computer-assisted Molecular Modeling (CAMM)
  • Design and discovery of NCE (new chemical entity)
  • Hierarchical QSAR
  • Mathematical structural descriptors
  • Mosquito repellent
  • Quantitative Structure Activity Relationship (QSAR)
  • Virtual screening

PubMed: MeSH publication types

  • Journal Article
  • Review

Cite this