Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation

Author:

Ounissi MouradORCID,Kameli Abdelkrim,Tigrine Chafia,Rachedi Fatma Zohra

Funder

Ministry of Higher Education and Scientific Research of Algeria

faculty of chemistry, university of Strasbourg, France

Publisher

Elsevier BV

Subject

Computational Mathematics,Organic Chemistry,Biochemistry,Structural Biology

Reference53 articles.

1. Design, synthesis, molecular modeling and biological evaluation of novel diaryl heterocyclic analogs as potential selective cyclooxygenase-2 (COX-2) inhibitors;Al-Turki;Saudi Pharm. J.,2015

2. Feeling nature’s PAINS: natural products, natural product drugs, and pan assay interference compounds (PAINS);Baell;J. Nat. Prod.,2016

3. The protein data bank;Berman;Nucleic Acids Res.,2000

4. Modeling the binding modes of stilbene analogs to cyclooxygenase-2: a molecular docking study;Bouaziz-Terrachet;J. Mol. Model.,2010

5. Assessing the performance of 3D pharmacophore models in virtual screening: how good are they?;Braga;Curr. Top. Med. Chem.,2013

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