In Silico analysis, ADMET profiling, and pharmacokinetic predictions of bioactive compounds from Abutilon indicum fruit targeting human TGF-β Receptor 1

Abstract

Abutilon indicum (AI), a medicinal plant traditionally used in Siddha System of Medicine. The main objective of the study was to identify antioxidant and bioactive compounds by Gas chromatography -mass spectroscopy (GC-MS) analysis and to predict the pharmacokinetics of active compounds through Computational Analysis. The antioxidant assay and the phytochemicals in the MeOH extract of AI were assessed by GC-MS analysis. From the chromatogram, 14 compounds were selected for further study. Molecular docking was performed using Maestro 11.4 from the Schrödinger suite to assess the interactions of these compounds with the TGFβR1 receptor. The pharmacokinetic properties and drug-likeness were evaluated using Swiss ADME, and the toxicity profile of the selected compound was analysed with Protox II. The result revealed the highest radical scavenging activity of 59.12% at a concentration of 1000 µg. The molecular docking study showed that Benzyl-beta-D-glucoside exhibited a significant binding affinity of -10.15 kcal/mol for TGFβR1, suggesting potential inhibitory activity that warrants further experimental validation. The pharmacokinetic analysis suggested that the compound possesses favourable drug-like properties, while the toxicity profile showed that it is relatively safe for further studies. This research highlights the computational analysis of therapeutic potential of AI fruit in treating inflammation related disorders and this in-silico approach may differ from actual biological behavior due to factors such as, cellular uptake, and systemic bioavailability, metabolic stability. Therefore, the results of this study should bring about postulates forming a rational basis for following experimental validation rather than definitive evidence of in vivo efficacy or safety.