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- Title
MOLECULAR DOCKING ANALYSIS OF Azadirachta indica CONSTITUENTS AS INHIBITORS OF AFLATOXIN POLYKETIDE SYNTHASE (APKS).
- Authors
Abrehame, Solomon; Hailu, Merry; Manoj, Valsa Remony; Yen-Po Chen; Narayanaswamy, Radhakrishnan
- Abstract
In the present study, 18 selected Azadirachta indica constituents, which includes azadiractin, azadiron, epicatechin, epoxyazadiradione, gallic acid, gedunin, isomargolonone, kaempferol, mahmoodin, margolone, margolonone, myristinin A, nimbolide, nimocinolide, quercetin, quercitrin, rutin and sugiol were assessed on the docking behaviour of Aflatoxin polyketide synthase (APKS) by utilizing PatchDock method. Furthermore, Molecular physico-chemical, Bioactivity scores and Absorption, Distribution, Metabolism and Excretion (ADME) analyses were also carried out using Molinspiration and Swiss ADME respectively. The molecular Physico-chemical analysis predicted that rutin has shown three violations for Lipinski's rule of five. And whereas, ADME analysis also showed to have high gastro-intestinal (GI) absorption effect for all the ligands (except for azadiractin, quercetin, quercitin and rutin). The docking studies revealed that myristinin A showed the best binding energy (-350.92 kcal/mol) for the target enzyme Aflatoxin polyketide synthase (APKS). Thus the present findings provide new insights in understanding 18 Azadirachta indica constituents as a possible inhibitor against PKS.
- Subjects
AFLATOXINS; MOLECULAR docking; NEEM; GALLIC acid; BINDING energy; QUERCETIN
- Publication
Rasayan Journal of Chemistry, 2021, Vol 14, Issue 2, p920
- ISSN
0974-1496
- Publication type
Article
- DOI
10.31788/RJC.2021.1426063