7-days of FREE Audio papers, translation & more with Prime
7-days of FREE Prime access
7-days of FREE Audio papers, translation & more with Prime
7-days of FREE Prime access
https://doi.org/10.22159/ijap.2023v15i1.46298
Copy DOIPublication Date: Jan 7, 2023 | |
Citations: 1 | License type: CC BY 4.0 |
Objective: To investigate the activity of ursolic acid (UA) as antimalarial on various types and classes of Plasmodium falciparum (Pf) receptors using molecular docking and pharmacophore modeling methods. Methods: The molecular docking was performed on various classes of the Pf receptors, namely Plasmepsin II (Hydroxylase), Enoyl-Acyl Carrier-protein (Oxidoreductase), Triose-Phosphate (Isomerase), and Lactate Dehydrogenase (Oxidoreductase) using Autodock 4.0.1 software. Results: Three out of four tests (Ursolic Acid on Plasmepsin II, Enoyl-Acyl Carrier, and Lactate Dehydrogenase receptors) indicated a possible effect shown by the lowest free energy binding values obtained, namely-7.76 kcal/mol,-12.15 kcal/mol, and-9.39 kcal/mol, respectively. On Plasmepsin II, Enoyl-Acyl Carrier Protein, Triose-Phosphate Isomerase, and Lactate Dehydrogenase receptors, the UA had lower values of the inhibition constant (2.05 M, 1.25 nm, 1.25 mmol, and 130.79 nM, respectively). The UA also shared similarities with the native ligand according to the critical parameters of amino acid residue interaction (GLY216, SER218, LEU131, TYR77, and VAL78 for 1LF3 receptor; ALA217, LYS285, and TYR267 for 1NWH receptor; ASN233 and ALA234, for 1O5X receptor; and PRO246, ILE31, MET30, and PRO 250 for 1U4O receptor). As for the results of pharmacophore modeling, it was found that the functional groups of hydroxyl and carboxylic acid were the most crucial groups to bond with the key amino acid residues of the receptors. Conclusion: The UA significantly has potential antimalarial activity against several Pf receptors in a competitive manner.
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.