Title : Computational binding affinity and molecular dynamic characterization of annonaceous acetogenins at nucleotide binding domain (NBD) of multi-drug resistance ATP-binding cassette sub-family B member 1 (ABCB1).

Pub. Date : 2021 Dec 15

PMID : 34907862






2 Functional Relationships(s)
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1 Few well-characterized AAs were screened for their drug-likeness properties and tested for binding affinity at ATP and drug binding sites of ABCB1 through molecular docking. Adenosine Triphosphate ATP binding cassette subfamily B member 1 Homo sapiens
2 MD simulation of Annonacin A: ABCB1 complex for 100 ns also indicated that Annonacin A would stably bind to the ATP binding site. Adenosine Triphosphate ATP binding cassette subfamily B member 1 Homo sapiens