Structural, Electronic, ADME and p450 Analyses of Boron Containing Compounds against Omicron Variant (B.1.1.529) in SARS-CoV-2

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SAYIN K., ATASEVEN H.

Cumhuriyet Science Journal, cilt.44, sa.1, ss.72-80, 2023 (Hakemli Dergi) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 44 Sayı: 1
  • Basım Tarihi: 2023
  • Doi Numarası: 10.17776/csj.1117056
  • Dergi Adı: Cumhuriyet Science Journal
  • Derginin Tarandığı İndeksler: TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.72-80
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Eight boron compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-311G(d) level in the water. Active sites of these compounds are determined using contour plots of frontier molecular orbital, molecular electrostatic potential (MEP) maps and MEP contour.. Electrophilic and nucleophilic attack regions are determined. We aimed to determine whether boron compounds inhibitor used in the treatment of omicron variant of SARS-CoV-2. Since SARS-CoV-2 is a worldwide health problem, anti-viral properties of studied boron compounds were investigated using in silico techniques. Bioavaliability analyses were performed using ADME and p450. It was found that compound B7 can be good drug candidate against omicron variant of SARS-CoV-2.