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ABSTRACT
Computer-aided drug design is a widely-accepted procedure for drug discovery and development. It is a technique that creates a virtual biological environment in which candidate compounds are made to interact with target molecules to obtain a best-fit model of drug that suits molecular dynamics. The presented study investigated the antifibroid activity possessed by three selected bioactive compounds from Leptoderris trifoliolata by docking each one with a target protein (aromatase) known to play a key role in fibroid development. Molecular docking was performed using Auto Dock Vina Software. The 2D diagrams (surface) views of the protein-ligand interactions were generated using Discovery studio software and Pymol software respectively. The Physicochemical, lipophilicity, solubility, pharmacokinetics and Lipinski drug-likeness of studied compounds were determined. All selected compounds were correctly docked with the target protein, however, naringenin emerged with the best pose possible with binding energy of -7.7 Kcal/mol close to that exhibited by standard drug. Following the result obtained, the assertion can be made that Naringenin possess the potential as a drug candidate against fibroid development.
