Adhatoda Vasica and its Major Alkaloid Vasicine Computational Evaluation of Bronchodilatory, Expectorant, and Uterotonic Effects

Alkaloids originating from plants continue to be attractive prospects for new therapeutic development, while uterine dysfunction and respiratory illnesses continue to be major worldwide health issues. Despite the fact that Adhatoda vasicine has long been used to treat gynaecological disorders, asthma, and cough, the exact molecular mechanisms underlying its main alkaloid, vasicine, have not been thoroughly described using sophisticated computational techniques. Therefore, a thorough in silico analysis was needed to clarify pharmacokinetic behaviour and receptor-level interactions.The current work used an integrated computational research strategy to examine vasicine's bronchodilatory, expectorant, and uterotonic potential. To assess binding affinity and interaction patterns, molecular docking was carried out against oxytocin, M3 muscarinic, and β2-adrenergic receptors. Validated ADMET models were used to predict pharmacokinetic and toxicity features, and 100 ns molecular dynamics simulations were used to evaluate the structural stability of ligand-receptor complexes. Binding affinities ranging from − 7.2 to − 8.1 kcal/mol were found by docking research, with the oxytocin receptor exhibiting the greatest interaction. Active-site residues were shown to contain important hydrophobic and hydrogen bonding interactions. High gastrointestinal absorption, minimal anticipated hepatotoxicity and cardiotoxicity risk, and zero Lipinski rule violations were all suggested by ADMET predictions. Molecular dynamics simulations showed steady hydrogen bond occupancy and RMSD values < 2.0 Å for the course of the simulation. These results supported the traditional therapeutic uses of Adhatoda vasica by showing that vasicine had favourable receptor binding, appropriate pharmacokinetic qualities, and stable molecular interactions. The study provides computational evidence that could support rational drug development and further experimental validation.