Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies

Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies Publisher

Mojaddami A¹ ; Sakhteman A¹ ; Fereidoonnezhad M² ; Faghih Z¹ ; Najdian A³ ; Khabnadideh S¹ ; Sadeghpour H¹ ; Rezaei Z¹

Source: Research in Pharmaceutical Sciences Published:2017

Abstract

Aromatase inhibitors (AIs) as effective candidates have been used in the treatment of hormone-dependent breast cancer. In this study, we have proposed 300 structures as potential AIs and filtered them by Lipinski's rule of five using DrugLito software. Subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their Gibbs free energy changes and also to perform more studies on the protein-ligand interaction fingerprint by AuposSOM software. In this stage, anastrozole and letrozole were used as positive control to compare their interaction fingerprint patterns with our proposed structures. Finally, based on the binding energy values, one active structure (ligand 15) was selected for molecular dynamic simulation in order to get information for the binding mode of these ligands within the enzyme cavity. The triazole of ligand 15 pointed to HEM group in aromatase active site and coordinated to Fe of HEM through its N4 atom. In addition, two π-cation interactions was also observed, one interaction between triazole and porphyrin of HEM group, and the other was 4-chloro phenyl moiety of this ligand with Arg115 residue.

Related Docs

View other Related Docs

1. Evaluation of Inhibitory Effect and Docking Study of Triazolyl Chromanone Oxime Ether Derivatives on Aromatase Enzyme Effective in Breast Cancer, Journal of Mazandaran University of Medical Sciences (2023)

2. Structure-Based Development of 3,5-Dihydroxybenzoyl-Hydrazineylidene As Tyrosinase Inhibitor; in Vitro And in Silico Study, Scientific Reports (2024)

3. Combined Virtual Screening, Dft Calculations and Molecular Dynamics Simulations to Discovery of Potent Mmp-9 Inhibitors, Letters in Drug Design and Discovery (2019)

Experts (# of related papers)

View all Related Experts

Massoud Amanlou (6)

Mohammad Mahdavi (4)

Style	Citing Format
MLA	Mojaddami A, et al.. "Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies." Research in Pharmaceutical Sciences, vol. 12, no. 1, 2017, pp. 21-30.
APA	Mojaddami A, Sakhteman A, Fereidoonnezhad M, Faghih Z, Najdian A, Khabnadideh S, Sadeghpour H, Rezaei Z (2017). Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies. Research in Pharmaceutical Sciences, 12(1), 21-30.
Chicago	Mojaddami A, Sakhteman A, Fereidoonnezhad M, Faghih Z, Najdian A, Khabnadideh S, Sadeghpour H, Rezaei Z. "Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies." Research in Pharmaceutical Sciences 12, no. 1 (2017): 21-30.
Harvard	Mojaddami A et al. (2017) 'Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies', Research in Pharmaceutical Sciences, 12(1), pp. 21-30.
Vancouver	Mojaddami A, Sakhteman A, Fereidoonnezhad M, Faghih Z, Najdian A, Khabnadideh S, et al.. Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies. Research in Pharmaceutical Sciences. 2017;12(1):21-30.
BibTex	@article{ author = {Mojaddami A and Sakhteman A and Fereidoonnezhad M and Faghih Z and Najdian A and Khabnadideh S and Sadeghpour H and Rezaei Z}, title = {Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies}, journal = {Research in Pharmaceutical Sciences}, volume = {12}, number = {1}, pages = {21-30}, year = {2017} }
RIS	TY - JOUR AU - Mojaddami A AU - Sakhteman A AU - Fereidoonnezhad M AU - Faghih Z AU - Najdian A AU - Khabnadideh S AU - Sadeghpour H AU - Rezaei Z TI - Binding Mode of Triazole Derivatives As Aromatase Inhibitors Based on Docking, Protein Ligand Interaction Fingerprinting, and Molecular Dynamics Simulation Studies JO - Research in Pharmaceutical Sciences VL - 12 IS - 1 SP - 21 EP - 30 PY - 2017 ER -

Science Communicator Platform

Authors

Abstract