ArticleResearch in pharmaceutical sciences2017
Binding mode of triazole derivatives as aromatase inhibitors based on docking, protein ligand interaction fingerprinting, and molecular dynamics simulation studies.
Article in Research in pharmaceutical sciences, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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21 citing papers in PubMed, 54 citations in OpenAlex.
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- Synthesis, Docking Studies and Biological Activity of New Benzimidazole- Triazolothiadiazine Derivatives as Aromatase Inhibitor.Molecules (Basel, Switzerland) · 2020Article
- Cytotoxicity Activity and Druggability Studies of Sigmasterol Isolated from Marine Sponge Dysidea avara Against Oral Epithelial Cancer Cell (KB/C152) and T-Lymphocytic Leukemia Cell Line (Jurkat/ E6-1).Asian Pacific journal of cancer prevention : APJCP · 2020Article
- Synthesis, Molecular Docking and Cytotoxic Activity Evaluation of Organometallic Thiolated Gold(I) Complexes.Iranian journal of pharmaceutical research : IJPR · 2020Article
- 3-Hydroxypyrimidine-2, 4-dione Derivatives as HIV Reverse Transcriptase-Associated RNase H Inhibitors: QSAR Analysis and Molecular Docking Studies.Iranian journal of pharmaceutical research : IJPR · 2020Article
- Triarylethylene-indolin-2,3-dione molecular conjugates: design, synthesis, docking studies and anti-proliferation evaluation.RSC advances · 2019Article
- Preclinical evaluation of exemestane as a novel chemotherapy for gastric cancer.Journal of cellular and molecular medicine · 2019Article
- Flavone constituents ofResearch in pharmaceutical sciences · 2018Article
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Authors and funding
8 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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.
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