ADMET Prediction, Molecular Docking against HPr Kinase, Toxicity Prediction of Phytoconstituents, and Evaluation of Antimicrobial Potential of Essential Oil from Citrus Medica
نویسندگان
1 Department of Pharmaceutical Chemistry, SSS’s Divine College of Pharmacy, Satana- 423301, Nashik, Maharashtra, India Affiliated to Savitribai Phule Pune University, Pune, India
2 Department of Pharmaceutical Quality Assurance, SSS’s Divine College of Pharmacy, Satana- 423301, Nashik, Maharashtra, India Affiliated to Savitribai Phule Pune University, Pune, India
3 Department of Pharmaceutical Quality Assurance, SSS’s Divine College of Pharmacy, Satana- 423301, Nashik, Maharashtra, India Affiliated to Savitribai Phule Pune University, Pune, India
4 Department of Pharmaceutical Quality Assurance, SSS’s Divine College of Pharmacy, Satana- 423301, Nashik, Maharashtra, India Affiliated to Savitribai Phule Pune University, Pune, India
5 Department of Pharmaceutical Quality Assurance, SSS’s Divine College of Pharmacy, Satana- 423301, Nashik, Maharashtra, India Affiliated to Savitribai Phule Pune University, Pune, India
doi
10.48309/pcbr.2026.545528.1465چکیده
The phytoconstituents of Citrus medica essential oil may inhibit HPr kinase (PDB ID: 1KNX), a crucial enzyme in microbial metabolism and control. The computational methods used to evaluate binding affinity, molecular interactions, ADMET characteristics, and antibacterial activity identified promising natural compounds for drug development. Molecular docking with CB-Dock2 predicted the interactions between Citrus medica phytoconstituents and HPr kinase. The ProTox-2.0 platform examined ADME and toxicity profiles using Lipinski's rule of five. In vitro, the essential oil was tested for antimicrobial activity against Escherichia coli and Bacillus subtilis using agar well diffusion. The chosen compounds had docking scores ranging from –4.7 to –9.3 kcal/mol. Quercetin (–9.3), apigenin (–9.1), and catechin (–9.0) bound better than streptomycin (–8.6). ADME confirmed drug-likeness and good pharmacokinetics. In addition to minor hepatotoxicity, quercetin, catechin, and apigenin may have pulmonary toxicity. Citrus medica essential oil inhibited Gram-positive B. subtilis more than Gram-negative E. coli dose-dependent in vitro. Flavonoids from Citrus medica essential oil, like quercetin, bind strongly to HPr kinase and exhibit intriguing pharmacokinetic characteristics. The oil displayed strong antibacterial activity, especially against B. subtilis. These findings imply Citrus medica phytoconstituents may serve as natural scaffolds for antimicrobial drug discovery, necessitating in vitro and in vivo validation.
