A theoretical study on inhibitability of silver(I) N‐heterocyclic carbene and dimer silver(I) N‐heterocyclic carbene complexes against Phytophthora capsiciand Fusarium sporotrichioidesin Piper nigrumL.

Piper nigrumL. (black pepper) is highly susceptible to many infectious diseases, especially foot rot caused by Phytophthora capsici andyellow disease caused by Fusarium sporotrichioides. The inhibitability of silver‐carbene Ag‐NHCand di‐silver‐carbene Di‐Ag‐NHCcomplexes on protein 6KD3 in Phytophthora capsiciand protein 1JFA in Fusarium sporotrichioideswas theoretically investigated using molecular docking simulation. The results reveal that both Ag‐NHCand Di‐Ag‐NHCperforming strong inhibitory effects towards both proteins. Docking score energy values regarding [Ag‐NHC]‐6KD3and [Di‐Ag‐NHC]‐6KD3are ‐11.2 and ‐11.7 kcal.mol‐1. The corresponding figures for [Ag‐NHC]‐1JFAand [Di‐Ag‐NHC]‐1JFAare ‐11.1 and ‐13.4 kcal.mol‐1. Also, analysis on hydrogen bonding, interaction distance, and van der Waals interactions formed in the inhibitory systems indicates good site‐site binding between amino acids of the targeted proteins and the carbene molecules. This study introduces Ag‐NHCand Di‐Ag‐NHCcomplexes as potential candidates for prevention of infection caused by Phytophthora capsiciand Fusarium sporotrichioides, thus mitigate the impacts on the production of black pepper.