In Silico Investigation on the Effect of Extraction of Rhazya stricta on the Venom of Androctonus rostami in the Sistan Region by Molecular Docking

Scorpion stings are a major health issue in Iran, with around ۵۰,۰۰۰ cases yearly. Current antivenom treatments face challenges like availability and side effects, prompting the search for alternatives. Medicinal plants, such as Rhazya stricta Decne., offer potential due to their cost-effectiveness, fewer side effects, and environmental benefits. This study investigates the interactions between R. stricta phytochemicals and venom components of Androctonus rostami, a scorpion species in eastern Iran. Using in silico methods, the research aims to identify bioactive compounds that neutralize venom, potentially leading to plant-based antivenom therapies. Gene and protein sequences from R. stricta were analyzed using NCBI data. In silico analysis was performed using NCBI, Expasy, and ClustalW. Protein tertiary structures were predicted using Swiss-Model, ESYPred۳D, and Galaxy Web, visualized with Weblab ViewerLite and RasMol, and assessed via PROCHECK and Ramachandran plots. ACRA۴ peptide effects on Quebrachamine protein expression were investigated using PubMed, HGNC, MBC, and ProtScale databases, focusing on sodium channel and neuronal changes. The in silico analysis revealed significant interactions between several phytochemicals of R. stricta and key venom components of A. rostami. Specifically, compounds like quebrachamine, rhazyaminine, and certain alkaloids exhibited strong binding affinities to neurotoxins such as Acra۴, a sodium channel neurotoxin, and phospholipases A۲. These interactions suggest a potential mechanism for neutralizing the venom's neurotoxic effects and inflammatory responses. Furthermore, flavonoids and saponins present in R. stricta showed interactions with hyaluronidases, potentially inhibiting venom spread. These findings indicate that R. stricta harbors bioactive compounds capable of counteracting multiple facets of A. rostami venom. In silico analysis suggests R. stricta may contain antivenom compounds against A. rostami. Further research is needed to validate these interactions and explore R. stricta's potential as a cost-effective, plant-based antivenom alternative.

کلیدواژه ها:

Androctonus ، Antivenom ، in silico analysis ، Rhazya stricta ، scorpion sting