Virtual screening of potential biofungicide candidate for sustainable fungal disease control

Department of Agro-Industrial, Food and Environmental Technology, Faculty of Applied Science, King Mongkut's University of Technology North Bangkok, Bangkok, Thailand

^* Corresponding author’s e-mail: jiraporn.y@sci.kmutnb.ac.th

Abstract

Captafol is widely used as a fungicide compound. However, it is banned in Thailand due to its carcinogen risk level. This study aimed to search for a potential biofungicide candidate via a computational approach to compensate the using of chemical fungicide. Based on the goal, natural compounds showing structures and properties similar to those of captafol were retrieved from various databases. The fungicide-likeness properties were screened. The binding pocket of chitin synthase I was identified, after which virtual screening was performed by AutoDock Vina, and interaction patterns were analysed by Discovery Studio. Finally, kaurane-16,18-diol 18-acetate (NPC132839) extracted from plants was selected as a potential biofungicide candidate with -7.0 kcal/mol of binding energy. The outcomes of this study could be utilised as a highly useful resource to increase the successful exposure of bioactive compounds of plant extracts without damage the environment.