MOLECULAR MODELLING DESIGN AND OPIOID BINDING AFFINITY EVALUATION OF NEW 4-CHROMANONE DERIVATIVES

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February – March, 2021, vol. 10, no. 4
pages: 531-535
Article type: Biotechnology of Biotechnology
DOI: 10.15414/jmbfs.2021.10.4.531-535
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.
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