Computational Screening of Select Bioactive Phytoconstituents From Morinda Pubescens against Cysteinyl Leukotriene Inflammatory Pathway with Subsequent Formulation and Evaluation of a Herbal Buccal Mucoadhesive Film

Background: Morinda pubescens is a medicinal plant reported to contain diverse secondary metabolites with antioxidant and anti-inflammatory potential. The present work combined computational screening of selected phytoconstituents with development of a buccal mucoadhesive herbal film. Objective: To investigate selected bioactive constituents of M. pubescens by molecular docking and to develop and evaluate a herbal buccal mucoadhesive film containing hydroethanolic leaf extract. Methods: Leaves collected from Hosur Botanical Garden, Tamil Nadu, were authenticated and extracted by maceration using 70% hydroethanolic solvent. The extract was subjected to preliminary phytochemical screening, total phenolic and flavonoid estimation, FTIR compatibility assessment, thermal characterization and flow-property evaluation. Quercetin and kaempferol were docked against the selected cysteinyl leukotriene target using AutoDock/AutoDock Vina. Ten film formulations (F1–F10) were prepared using LYCOAT® RS 720 and PVP K30 as film-forming polymers with PEG 6000, glycerin, sorbitol, Poloxamer 407 and tartaric acid. Films were evaluated for appearance, weight, thickness, swelling, moisture content, moisture uptake, tensile strength, mucoadhesive strength and residence time. Antioxidant activity was assessed by DPPH assay and anti-inflammatory potential by inhibition of protein denaturation. Results: The extractive yield was 12.84 ± 0.62% w/w. Alkaloids, flavonoids, phenolics, tannins, saponins, glycosides, terpenoids, carbohydrates and reducing sugars were detected; flavonoids and phenolics showed strong reactions. Total phenolic and flavonoid contents were 86.42 ± 1.72 mg GAE/g and 54.86 ± 1.21 mg QE/g extract, respectively. Quercetin and kaempferol showed docking scores of −7.8 and −8.3 kcal/mol, respectively. F10 was selected as the optimized film, with swelling index 52.34 ± 1.46%, moisture content 4.98 ± 0.13%, tensile strength 27.45 ± 0.95 N/mm², mucoadhesive strength 41.12 ± 1.35 g and residence time 340.33 ± 4.04 min. DPPH scavenging increased from 14.8% at 50 µg/mL to 82.1% at 250 µg/mL, with an IC₅₀ of 155 µg/mL. Protein-denaturation inhibition reached 66.00% at 50 µL compared with 88.00% for aspirin. Conclusion: The study supports the formulation potential of M. pubescens leaf extract in a buccal mucoadhesive film and provides computational evidence for favourable interaction of quercetin and kaempferol with the selected cysteinyl leukotriene target. F10 demonstrated the most favourable overall physicochemical and mucoadhesive characteristics among the tested formulations.