Oleanolic Acid as a Possible Inhibitor of Pfn2: In silico Approach-Reference-Cited by-同舟云学术

Oleanolic Acid as a Possible Inhibitor of Pfn2: In silico Approach

Published:2022-09-29 Issue: Volume: Page:
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Author:

Cárdenas-Pillco Berly¹,Cabrera-del-Carpio Zunilda N.²,Quispe Lina G.²,Ayqui-Cueva Flor¹,Del-Carpio-M Bruno A.¹,Bellido-Vallejo Karen L.¹,Gómez Badhin¹

Affiliation:

1. Centro de Investigación en Ingeniería Molecular -- CIIM, Universidad Católica de Santa María, Urb. San José S/N, Umacollo, C:P. 04013

2. Departamento de Química, Facultad de Ciencias Naturales y Formales, Universidad Nacional de San Agustín, Calle Santa Catalina 103, C.P. 04001

Abstract

Abstract Colorectal cancer (CRC) has a high mortality rate and has recently involved human profilin II (Pfn2), an actin-binding protein promoter of its invasiveness and progression. This work evaluated the binding affinity of oleanolic acid (Naturally Occurring Saponin) over Pfn2 and its structural stability. QM and MM techniques were applied to perform geometrical optimization and calculation of the reactive sites from Oleanolic Acid, whereas molecular docking and MD simulations for protein-ligand interaction under physiological conditions. Oleanolic acid saponin showed a high binding affinity to the Pfn2 PLP-binding site. Analysis of the protein-ligand structure suggests saponin as a molecule with high potential for developing new drugs against Pfn2 in colorectal cancer cells.

Publisher

Research Square Platform LLC

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