Divya C,
- Assistant Professor, Department of Pharmacy, Al-Ameen College of Pharmacy,Department of Pharmacy, Al-Ameen College of Pharmacy, Bengaluru, Karnataka, India
Abstract
The present study explores the molecular docking potential of phytochemical constituents derived from Sphagneticola trilobata stem extract against bacterial ATP synthase as a therapeutic target for antimicrobial activity. Molecular docking was performed using AutoDock Vina to evaluate the binding affinity and interaction profiles of selected terpenoid compounds in comparison with the standard ATP synthase inhibitor, bedaquiline. The target protein ATP synthase (PDB ID: 1SKY) was prepared using AutoDock tools, and ligands were optimized and processed using PyMOL and AutoDock. Docking analysis revealed that several phytoconstituents exhibited strong binding interactions within the active site of ATP synthase. Notably, Germacrene D and α-humulene demonstrated higher binding affinity scores compared to the standard drug bedaquiline, indicating their strong inhibitory potential. Interaction analysis further confirmed stable ligand–protein interactions through hydrophobic contacts and key amino acid residues within the binding pocket. These findings suggest that bioactive compounds from Sphagneticola trilobata possess significant potential as natural ATP synthase inhibitors and may serve as promising leads for the development of novel antimicrobial agents. The study highlights the value of molecular docking as a predictive in silico approach for natural product–based drug discovery and antimicrobial lead identification.
Keywords: Molecular docking, S. trilobata, CADD, Types of docking, AI in docking.
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Research & Reviews: A Journal of Drug Design & Discovery
| Volume | 13 | |
| 03 | ||
| Received | 28/08/2026 | |
| Accepted | 31/10/2026 | |
| Published | 11/11/2026 | |
| Publication Time | 75 Days |