In silico analysis of heat shock proteins (HSPs) and their interaction with the bioactive molecules in groundnut (Arachis hypogaea L.)

B. KARTHIK; SPURTHI N. NAYAK; S. K. PRASHANTHI; LAXMI C. PATIL

doi:10.61475/JFS.2025.v38i3.02

B. KARTHIK Department of Biotechnology, University of Agricultural Sciences, Dharwad - 580 005, India
SPURTHI N. NAYAK Department of Biotechnology, University of Agricultural Sciences, Dharwad - 580 005, India
S. K. PRASHANTHI Department of Plant Pathology, University of Agricultural Sciences, Dharwad - 580 005, India
LAXMI C. PATIL Department of Genetics and Plant Breeding College of Agriculture, Dharwad, India

DOI: https://doi.org/10.61475/JFS.2025.v38i3.02

Keywords: Groundnut, Heat shock proteins, Heat stress, Molecular docking, Secondary metabolites

Abstract

Groundnut (Arachis hypogaea L.) is an important oilseed legume crop and its productivity is constrained by abiotic stresses, particularly drought and high temperature. Heat stress triggers the production of heat shock proteins(HSPs), which act as molecular chaperones to prevent protein misfolding, protein degradation, protein aggregation andmaintain cellular homeostasis. Secondary metabolites such as flavonoids and phytosterols also play key roles inthermotolerance by functioning as antioxidants and membrane stabilizers. In this study, a total of 132 HSP sequencesrepresenting small HSPs (15), HSP70s (110), and HSP90s (7) were retrieved from the NCBI database and subjected toconserved domain and motif analysis. All proteins exhibited characteristic typical domains of their families, confirmingevolutionary conservation. Phylogenetic analysis revealed gene duplication and diversification events, particularly withinthe HSP70 family. Representative sequences were modeled using trRosetta and refined through Ramachandran plotassessment. Molecular docking was carried out with selected ligands like flavonoids (flavanol, flavodione, hydroxyflavone,isoflavone, quercetin) and phytosterol (beta-sitosterol). Docking analyses revealed protein-ligand interactions, with betasitosterolshowing the strongest binding affinity, with HSP90 (-10.05 kcal/mol) and HSP17 (-6.05 kcal/mol). These findingsdemonstrate a potential regulatory relationship between HSPs and secondary metabolites, highlighting beta-sitosterol as apromising secondary metabolite for enhancing thermotolerance in groundnut.