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

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 si...

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Bibliographic Details
Main Authors: Ayyub Mojaddami, Amirhossein Sakhteman, Masood Fereidoonnezhad, Zeinab Faghih, Atena Najdian, Soghra Khabnadideh, Hossein Sadeghpour, Zahra Rezaei
Format: Article
Language:English
Published: Wolters Kluwer Medknow Publications 2017-01-01
Series:Research in Pharmaceutical Sciences
Subjects:
breast cancer; aromatase inhibitor; md simulation; molecular docking
Online Access:http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2017;volume=12;issue=1;spage=21;epage=30;aulast=Mojaddami

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http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2017;volume=12;issue=1;spage=21;epage=30;aulast=Mojaddami

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