Discovering novel Alternaria solani succinate dehydrogenase inhibitors by in silico modeling and virtual screening strategies to combat early blight

Sehrish Iftikhar, Ahmad A. Shahid, Sobia A. Halim*, Pieter J. Wolters, Vivianne G.A.A. Vleeshouwers, Ajmal Khan, Ahmed Al-Harrasi, Shahbaz Ahmad

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)

Abstract

Alternaria blight is an important foliage disease caused by Alternaria solani. The enzyme Succinate dehydrogenase (SDH) is a potential drug target because of its role in tricarboxylic acid cycle. Hence targeting Alternaria solani SDH enzyme could be efficient tool to design novel fungicides against A. solani. We employed computational methodologies to design new SDH inhibitors using homology modeling; pharmacophore modeling and structure based virtual screening. The three dimensional SDH model showed good stereo-chemical and structural properties. Based on virtual screening results twelve commercially available compounds were purchased and tested in vitro and in vivo. The compounds were found to inhibit mycelial growth of A. solani. Moreover in vitro trials showed that inhibitory effects were enhanced with increase in concentrations. Similarly increased disease control was observed in pre-treated potato tubers. Hence the applied in silico strategy led us to identify novel fungicides.
Original languageEnglish
Article number100
JournalFrontiers in Chemistry
Volume5
DOIs
Publication statusPublished - 17 Nov 2017

Keywords

  • Alternaria solani
  • Docking and virtual screening
  • Homology modeling
  • Pharmacophore modeling
  • Succinate dehydrogenase

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