Molecular docking and anticancer activity determination of 5,10-dihydro-7,8-dimethyl alloxazine derived from lumichrome of riboflavin

 Cancer is accountable for the demise of numerous lives worldwide annually. In this research a derivative of lumichrome, 5,10-dihydro-7,8-dimethyl alloxazine was assessed for its anticancer property through docking study. It was appraised after performing molecular docking study of the 5,10-dihydro-...

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Bibliographic Details
Published inMain group chemistry Vol. 20; no. 1; pp. 81 - 88
Main Authors Etu, Shafia Farhana, Hossain, M. Alamgir, Rouf, Abu Shara Shamsur, Alqahtani, Ali, Qais, Nazmul
Format Journal Article
LanguageEnglish
Published London, England SAGE Publications 01.01.2021
IOS Press BV
Subjects
Anticancer properties
Leukemia
Lung cancer
Molecular docking
Riboflavin
Strong interactions (field theory)
5
10-dihydro-7
Molecular modeling
anticancer agent
8-dimethyl alloxazine
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Summary: Cancer is accountable for the demise of numerous lives worldwide annually. In this research a derivative of lumichrome, 5,10-dihydro-7,8-dimethyl alloxazine was assessed for its anticancer property through docking study. It was appraised after performing molecular docking study of the 5,10-dihydro-7,8-dimethyl alloxazine, there was a strong interaction between multiple oncogenic target proteins like CDK2/CCNE2 (–8.5 kcal/mol), TDP2 (–8 kcal/mol), NAD-SIRT2 (–10.9 kcal/mol) and lung cancer and acute lymphoblastic leukemia (ALL). Additionally, according to ADMET analysis, the synthesized compound 5,10-dihydro-7,8-dimethyl alloxazine also has good physicochemical characteristics to be a drug candidate. Consequently, these verdicts will assist the development of a novel anti-lung cancer and anti-leukemic agent which will eventually improve the endurance of cancer patients.
ISSN:1024-1221
1745-1167
DOI:10.3233/MGC-210025