Theoretical Study of Begacestat used as a drug for Alzheimer Disease.


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Özpozan T.

1st World Conference on Sustainable Life Sciences (WOCOLS), Budapest, Macaristan, 30 Haziran - 07 Temmuz 2019, ss.45

  • Basıldığı Şehir: Budapest
  • Basıldığı Ülke: Macaristan
  • Sayfa Sayıları: ss.45

Özet

Dementia is a serious problem in elderly people cause by Alzheimer’s disease. Researches on Alzheimer’s disease therapy have been pretty successful in terms of developing symptomatic treatments although there have been several failures in terms of developing disease-modifying therapies. Many ongoing clinical and experimental studies are encouraging but we need to a single cure for Alzheimer’s disease to find an approach to drug development for this disorder to reconsider [[i]].Begacestat (BGCS) has been used in trials studying the treatment and basic science of Alzheimer Disease. It has a chemical formula of C9H8Cl6NO3S2 and known with IUPAC name “5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy -3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide”. BGCS has a typical drug structure with 2 trifluromethyl, sulfonamide and chlorothiophene groups as shown by 3D structure in the figure. In this study, the basic physicochemical features have been theoretically studied and their importance in terms of chemical active sites charge distributions and potential surfaces have been discussed.






The calculations of these properties were achieved by Gaussian 09 program package [[ii]] using DFT/B3LYP method with 6-31G(d,p). The calculated properties of BGCS including the molecular electrostatic potential maps (MEP), HOMO-LUMO, IR-Raman Spectra gave critical information for BGCS.

The results of these analytical data showed that BGCS can be used as a potentially active drug in terms of its chemical outputs.