In vitro and in silico investigation of effects of antimicrobial peptides from Solanaceae plants against rice sheath blight pathogen Rhizoctinia solani

• Published in: PloS one Vol. 19; no. 6; p. e0302440
• Main Authors: Mustapha, Tijjani, B, Shefin, Zubair, Talha, Patil, Rajesh B, Bhongade, Bhoomendra A, Sangshetti, Jaiprakash N, Mali, Aniket, Babalola, Balogun Joshua, Moin, Abu Tayab, Islam, Tofazzal
• Format: Journal Article
• Language: English
• Published: United States Public Library of Science 13.06.2024
• Subjects: Agricultural production; Antifungal activity; Antifungal agents; Antifungal Agents - chemistry; Antifungal Agents - isolation & purification; Antifungal Agents - pharmacology; Antimicrobial agents; Antimicrobial peptides; Antimicrobial Peptides - chemistry; Antimicrobial Peptides - pharmacology; Binding; Binding energy; Bioassays; Biology and life sciences; Blight; Capsicum; Capsicum - chemistry; Capsicum - microbiology; Computer Simulation; Ecosystems; Flowers & plants; Free energy; Fungicides; Histones; In vitro methods and tests; Investigations; Medicine and Health Sciences; Metabolites; Microbial Sensitivity Tests; Molecular docking; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Morphology; Nexin; Oryza - microbiology; Pathogenicity; Pathogens; Peptides; Physical Sciences; Plant diseases; Plant Diseases - microbiology; Plant Extracts - chemistry; Plant Extracts - pharmacology; Plant species; Potatoes; Protein binding; Proteins; Rhizoctonia - drug effects; Rice; Sheath blight; Sheaths; Solanaceae - chemistry; Solanum tuberosum; Solanum tuberosum - microbiology; Solid phases; Squalene; Virulence; Nigeria
• ISSN: 1932-6203; 1932-6203
• DOI: 10.1371/journal.pone.0302440

Rhizoctonia solani, the causative agent of sheath blight disease in rice, poses a significant threat to agricultural productivity. Traditional management approaches involving chemical fungicides have been effective but come with detrimental consequences for the ecosystem. This study aimed to investigate sustainable alternatives in the form of antifungal peptides derived from Solanaceous plant species as potential agents against R. solani. Peptide extracts were obtained using an optimized antimicrobial peptide (AMP) extraction method and desalted using the solid-phase extraction technique. The antifungal potential of peptide-rich extracts from Solanum tuberosum and Capsicum annum was assessed through in vitro tests employing the agar well diffusion method. Furthermore, peptide-protein docking analysis was performed on HPEPDOCK and HDOCK server; and molecular dynamics simulations (MDS) of 100 ns period were performed using the Gromacs 2020.4. The results demonstrated significant inhibition zones for both extracts at concentrations of 100 mg/mL. Additionally, the extracts of Solanum tuberosum and Capsicum annum had minimum inhibitory concentrations of 50 mg/mL and 25 mg/mL, respectively with minimum fungicidal concentrations of 25 mg/mL. Insights into the potential mechanisms of key peptides inhibiting R. solani targets were gleaned from in-silico studies. Notably, certain AMPs exhibited favorable free energy of binding against pathogenicity-related targets, including histone demethylase, sortin nexin, and squalene synthase, in protein-peptide docking simulations. Extended molecular dynamics simulations lasting 100 ns and MM-PBSA calculations were performed on select protein-peptide complexes. AMP10 displayed the most favorable binding free energy against all target proteins, with AMP3, AMP12b, AMP6, and AMP15 also exhibiting promising results against specific targets of R. solani. These findings underscore the potential of peptide extracts from S. tuberosum and C. annum as effective antifungal agents against rice sheath blight caused by R. solani.