IN-SILICO ADMET PREDICTION ON PHYTOCHEMICAL COMPONENTS OF CITRUS SINENSISAbstract
Citrus sinensis are treasuries to deliver novel drugs and a significant aromatic medicinal plant reported to possess a broad spectrum of medicinal uses. The compounds present in these plants can deliver the potential therapeutic drug. A free web tool, SWISS ADME predictor, was used to evaluate the pharmacokinetics, drug-likeness, and medicinal chemistry friendliness of phytoconstituents under investigation. The in-silico study has been deployed to screen the phytochemical components D-limonene, α-pinene, and β-pinene in Citrus sinensis. Against the protein target of RNA-dependent RNA-polymerase and Spike receptor binding domain with the aid of AutoDockVina software. All calculations for protein-fixed ligand-flexible docking were done using the Lamarckian Genetic Algorithm (LGA) method and analyzed using BIOVIA Discovery Studio 2016.13. The Phytoconstituents also showed good hydrophilic-lipophilic balance, good bioavailability, and decent GI absorption. The results obtained after docking showed a good binding affinity and implicated the active phytoconstituents for drug discovery and development.
Smita Singh and Nehal Nabya *
Department of Biotechnology, Faculty of Engineering & Technology, Rama University Kanpur, Uttar Pradesh, India.
12 June 2022
22 July 2022
04 August 2022
01 February 2023