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- Title
MOLECULAR MODELLING DESIGN AND OPIOID BINDING AFFINITY EVALUATION OF NEW 4-CHROMANONE DERIVATIVES.
- Authors
Ezzat, Mohammed Oday; Abd Razik, Basma M.
- Abstract
The pharmacotherapy treatment of pain is an active and motivated area of investigation for treatment with free side effects. This paper presents the docking ability of twenty-five analogues of 4-Chromanone derivatives inside the crystal structure of µ opioid receptor to estimate the binding affinity of each derivative. Molecular modelling design approach applied to identify the effective substation position with generation of 989 novel 4-Chromanone derivatives. The final result of the most active twenty novel 4-Chromanone derivatives with docking affinity range (-9.89 to -9.34) kcal/mol were selected as promising hit ligand drugs comparing with morphine docking affinity at (-6.02) kcal/mol.
- Subjects
MOLECULAR models; OPIOID receptors; PAIN management; CRYSTAL structure; OPIOID analgesics; MOLECULAR docking
- Publication
Journal of Microbiology, Biotechnology & Food Sciences, 2021, Vol 10, Issue 4, p531
- ISSN
1338-5178
- Publication type
Article
- DOI
10.15414/jmbfs.2021.10.4.531-535