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In Silico Investigation of Luminol, Its Analogues and Mechanism of Chemiluminescence for Blood Identification Beyond Forensics

Author(s):

Toluwase Hezekiah Fatoki*   Pages 1 - 11 ( 11 )

Abstract:


Objective: This study aimed to discover chemiluminescent analogues of luminol, predict their molecular binding to hemoglobin of bloodstains in household crime, and expound the mechanism of chemiluminescence of luminol.

Methods: Similarity and clustering analyses of luminol analogues were conducted, and molecular dockingwas carried out using hemoglobin from Homo sapiens and four domestic organisms namely Gallus gallus, Drosophila melanogaster, Rattus norvegicus, and Canis familiaris.

Results: The results show the order of overall binding score as D. melanogaster > H. sapiens > C. familiaris > R. norvegicus > G. gallus. Seven compounds namely ZINC16958228, ZINC17023010, ZINC19915427, ZINC34928954, ZINC19915369, ZINC19915444, and ZINC82294978, were found to be consistently stable in binding to diverse hemoglobin and possibly have chemiluminescence than luminol in this in silico study. The amino acid residues involve in the interaction of human hemoglobin with 30 chemical compounds which include luminol, showed that His45, Lys61, Asn68, Val73, Met76, Pro77, Ala79, Ala82, Leu83, Pro95, Phe98, Lys99, Ser102, Ser133, Ala134, and Thr134 were possibly significant in the mechanism of action of presumptive test compounds. It was hypothesized that the improved mechanism of chemiluminescent for identification of blood was based on peroxidase-like reaction, that produce nitric oxide which bind to hemoglobin (Hb) and inhibits Hb degradation without yield of fluorescent products. The compound 2,3-benzodioxine-1,4,5(6H)-trione was formed which possibly emit light.

Conclusion: This study provides novel insight on the luminol and its expanded mechanism for broader possible applications of luminol with careful development of new methodologies.

Keywords:

Luminol, chemical analogues, molecular docking, hemoglobin, chemiluminescence, mechanism design

Affiliation:

Translational Bioinformatics Unit, Department of Biochemistry, Federal University Oye-Ekiti, PMB 373, Oye-Ekiti, Ekiti State



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