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Computational analysis of deleterious single nucleotide polymorphisms in catechol O-Methyltransferase conferring risk to post-traumatic stress disorder. | LitMetric

AI Article Synopsis

  • PTSD is a common neurological disorder that has gained more research attention, with genetic factors like mutations in the COMT gene linked to its risk.
  • This study investigated the effects of harmful single nucleotide polymorphisms (SNPs) in the COMT gene related to PTSD through computational methods and molecular dynamics simulations.
  • Key findings showed that the SNP rs4680 (V158M) negatively impacts the structure of the COMT protein, highlighting its significance in understanding the biological basis of PTSD.

Article Abstract

Post-traumatic stress disorder (PTSD) is one of the prevalent neurological disorder which is drawing increased attention over the past few decades. Major risk factors for PTSD can be categorized into environmental and genetic factors. Among the genetic risk factors, polymorphisms in the catechol-O-methyltransferase (COMT) gene is known to be associated with the risk for PTSD. In the present study, we analysed the impact of deleterious single nucleotide polymorphisms (SNPs) in the COMT gene conferring risk to PTSD using computational based approaches followed by molecular dynamic simulations. The data on COMT gene associated with PTSD were collected from several databases including Online Mendelian Inheritance in Man (OMIM) search. Datasets related to SNP were downloaded from the dbSNP database. To study the structural and dynamic effects of COMT wild type and mutant forms, we performed molecular dynamics simulations (MD simulations) at a time scale of 300 ns. Results from screening the SNPs using the computational tools SIFT and Polyphen-2 demonstrated that the SNP rs4680 (V158M) in COMT has a deleterious effect with phenotype in PTSD. Results from the MD simulations showed that there is some major fluctuations in the structural features including root mean square deviation (RMSD), radius of gyration (Rg), root mean square fluctuation (RMSF) and secondary structural elements including α-helices, sheets and turns between wild-type (WT) and mutant forms of COMT protein. In conclusion, our study provides novel insights into the deleterious effects and impact of V158M mutation on COMT protein structure which plays a key role in PTSD.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8969201PMC
http://dx.doi.org/10.1016/j.jpsychires.2021.03.048DOI Listing

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