Integrated LC-MS and Computer-aided Drug Design Evaluation of Sida cordifolia Herbal Microemulsion Targeting Inflammatory Enzymes through Molecular Docking, MM-GBSA, DFT, and ADMET Profiling
Kalyani Asgaonkar, Amruta Avalaskar, Kalirajan Rajagopal, Krishna Shevate, Shital Patil, Trupti Chitre, Gajanan Rathod, Pranaya Nawale, Varun Hambir, Prachi Divateintroduction:
Sida cordifolia(SC) L. is traditionally used to treat inflammatory disorders; however, its molecular composition and mechanisms of action remain poorly understood. This study aimed to investigate its bioactive constituents and evaluate their anti-inflammatory potential using integrated computational and experimental approaches.
materials and methods:
Phytochemical profiling of SC extract was performed using LC–MS. Identified compounds were assessed for pharmacokinetic and toxicity properties via in silico ADME–Tox prediction. Molecular docking was conducted against key inflammatory enzymes, including secretory phospholipase A₂ (sPLA₂), 5-lipoxygenase (5-LOX), and cyclooxygenase-2 (COX-2). An oil-in-water microemulsion was formulated and characterized for physicochemical properties. Anti-inflammatory activity was evaluated using egg albumin denaturation, heat-induced hemolysis, and in vivo rat paw edema assays.
results:
Thirteen bioactive phytochemicals were identified and structurally characterized. ADME–Tox predictions indicated favorable pharmacokinetic profiles with low toxicity. The microemulsion showed good stability and suitable physicochemical properties. Docking results revealed strong binding affinities of quinazoline alkaloids and prenylated flavonoids with sPLA₂, 5-LOX, and COX-2, suggesting multi-target inhibition. Experimental assays demonstrated significant anti-inflammatory activity.
discussion:
The findings indicate that Sida cordifolia contains bioactive phytochemicals capable of targeting key inflammatory enzymes (sPLA₂, 5-LOX, and COX-2). Favorable docking interactions and ADME–Tox profiles, along with the stable microemulsion formulation, support enhanced delivery and activity. The significant effects observed in in vitro and in vivo models suggest a multi-target anti-inflammatory mechanism, supporting the plant’s traditional therapeutic use.
conclusion:
These findings highlight SC as a promising source of multi-target anti-inflammatory agents. The combined computational, in vitro, and in vivo approaches, along with microemulsion-based delivery, support its therapeutic potential.