In silico rationalized novel low molecular weight 1,2,4-triazolyldithiocarbamates: Design, synthesis, and mycocidal potential

Abstract

1,2,4-Triazole and dithiocarbamates are proven leads in the field of phytopathological antifungal regime. In our continuous efforts to discover 1,2,4-triazoles as antifungals with augmented potential, novel hybridized molecules were designed and screened on the basis of in silico studies. The compounds were evaluated for their in vitro mycocidal potential against various phytopathogenic fungi. 40 novel molecules were passed through four stage screening process to select the most potent mycocidal compounds. The first three stages of in silico analysis viz. Lipinski filtration, docking studies and toxicity analysis approved 20 compounds and fourth stage screening involved molecular weight as vital conversion parameter. Compounds with low molecular weight viz. 4, 24 and 29, came out to be the best compounds inflicting potential comparative to standard fungicide Tilt. The vitality of low molecular weight of biomolecules was revealed as promising conversion factor with compounds inflicting antifungal potential comparative to standard fungicides used.