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المؤلفS, Udhaya Kumar
المؤلفRajan, Bithia
المؤلفD, Thirumal Kumar
المؤلفR, Hephzibah Cathryn
المؤلفV, Samprita Das.
المؤلفZayed, Hatem
المؤلفWalter, Charles Emmanuel Jebaraj
المؤلفRamanathan, Gnanasambandan
المؤلفDoss, George Priya
تاريخ الإتاحة2021-11-22T09:03:41Z
تاريخ النشر2021-11-01
اسم المنشورJournal of Cellular Biochemistry
المعرّفhttp://dx.doi.org/10.1002/jcb.30109
الاقتباسUdhaya Kumar, S, Bithia, R, Thirumal Kumar, D, et al. Comparison of potential inhibitors and targeting fat mass and obesity-associated protein causing diabesity through docking and molecular dynamics strategies. J Cell Biochem. 2021; 122: 1625- 1638. https://doi.org/10.1002/jcb.30109
معرّف المصادر الموحدhttp://hdl.handle.net/10576/25060
الملخصGenome-wide association studies (GWAS) have identified an association between polymorphisms in the FTO gene and obesity. The FTO: rs9939609, an intronic variant, is considered a risk allele for developing diabesity in homozygous and heterozygous forms. This study aimed to investigate the molecular structure of the available inhibitors specific to the FTO mutations along with the rs9939609 variant. We identified the best-suited inhibitor molecules for each mutant type containing the rs9939609 risk allele. Missense mutations unique to obesity and containing the risk allele of rs9939609 were retrieved from dbSNP for this study. Further stability testing for the mutations were carried out using DynaMut and iStable tools. Three mutations (G187A, M223V, and I492V) were highly destabilizing the FTO structure. These three mutants and native FTO were docked with each of the nine-inhibitor molecules collected from literature studies with the help of PyRx and AutoDock. Further structural behavior of the mutants and native FTO were identified with molecular dynamics simulations and MM-PBSA analyses, along with the 19complex inhibitor compound. We found the compound 19complex exhibited better binding interactions and is the top candidate inhibitor for the M223V and I492V mutants. This study provided insights into the structural changes caused due to mutations in FTO, and the binding mechanism of the inhibitor molecules. It could aid in developing antiobesity drugs for treating patients with mutations and risk alleles predisposing to obesity.
اللغةen
الناشرWiley
الموضوعFTO
diabesity
docking
inhibitors
molecular dynamics
obesity
type 2 diabetes mellitus
العنوانComparison of potential inhibitors and targeting fat mass and obesity-associated protein causing diabesity through docking and molecular dynamics strategies.
النوعArticle
الصفحات1625-1638
رقم العدد11
رقم المجلد122
dc.accessType Abstract Only


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