In-silico natural product database mining for novel neuropilin-1 inhibitors: molecular docking, molecular dynamics and binding energy computations

In-silico natural product database mining for novel neuropilin-1 inhibitors: molecular docking, molecular dynamics and binding energy computations

In the search for new metabolite inhibitors, a natural product activity and species source (NPASS) database was virtually screened using AutoDock software to identify potential NRP1 inhibitors. NPASS compounds complexed with NRP1 were subjected to molecular dynamics (MD) simulations. Furthermore, NP...

Full description

Bibliographic Details
Main Authors: Mahmoud A. A. Ibrahim, Sara S. M. Ali, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Gamal A. Gabr, Ahmed M. Shawky, Gamal A. H. Mekhemer, Peter A. Sidhom, Paul W. Paré, Mohamed-Elamir F. Hegazy
Format: Article
Language:English
Published: Taylor & Francis Group 2023-12-01
Series:Journal of Taibah University for Science
Subjects:
Cancer
neuropilin-1 (NRP1)
docking calculations
MD simulations
pharmacokinetic study
Online Access:https://www.tandfonline.com/doi/10.1080/16583655.2023.2182623

Internet

https://www.tandfonline.com/doi/10.1080/16583655.2023.2182623

Similar Items