An In Silico Computational Screening of Bioactive Compounds Retrieved from Raw Drugs of Kuruvaer Kudineer, against Autism Target – Akt Serine/Threonine Kinase 1
Year: 2025
Type: article
Abstract: Background: Autism spectrum disorder (ASD) refers to a range of early-onset social communication deficits and repetitive sensory-motor behaviors. ASD is a broad category of disorders of brain development. According to the WHO, about 1 in 100 children has autism. The estimated prevalence of autism in India is around 1 in 68 children. The rising prevalence of ASD, coupled with limited services and the side effects of available treatments, underscores the urgent need for effective management approaches. This study aims to ascertain the binding affinity of the bioactive compounds of the raw. Objective: drugs of Kuruvaer Kudineer against Autism Target AKT serine/threonine kinase 1 by in silico molecular docking method. Materials and Methods: From the literature survey, eight major bioactive compounds having a higher therapeutic value from the raw drugs of Kuruvaer Kudineer had been selected as ligands and AKT serine/threonine kinase 1 (PDB ID: 4GV1) as a potential protein drug target for in silico molecular docking analysis against ASD using Autodock 4 software. Results: The results showed that estimated binding energy appeared to be in the magnitude of kcal/mol, as follows: Rutin-12.11, β-sitosterol-9.45, Geniposide-8.86, Betulinic acid-8.79, Gingerenone-A-7.74, β-vetivenene-6.73, 6 Gingerol-5.93, and Thymol-4.66 towards the target (PDB ID: 4GV1). Betulinic acid has seven interactions, β-Sitosterol, Gingerenone-A, and Geniposide have 5, Rutin and β-vetivenene have 3, and Thymol has 2 interactions with the target. Conclusion: The examined results indicate that certain bioactive drugs can suppress the advancement of AKT1 phosphorylation of the PI3K-AKT/mTOR signaling pathway, hence reducing apoptosis in individuals with autism. Thus, it provides a new avenue in ASD management using Kuruvaer Kudineer, a Siddha polyherbal formulation. Major Findings: The study found that bioactive compounds from Kuruvaer Kudineer bind effectively to the autism-related AKT1 protein. Rutin showed the highest binding affinity, while Betulinic acid had the most interactions. These compounds may help reduce neuronal damage in autism, supporting the use of Kuruvaer Kudineer for ASD management.
Source: Journal of Natural Remedies
Authors: S. Karthik Nagarajan, C. B. S. Bharath Christian, K. Rajamaheswari, A. Lavanya, K. Arunachalam
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4409345427