Computational evaluation of cymenes: substituent group effect, pharmacokinetics, and drug-likeness

SERDAROĞLU G.

Bulgarian Chemical Communications, cilt.57, sa.3, ss.175-180, 2025 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 57 Sayı: 3
  • Basım Tarihi: 2025
  • Doi Numarası: 10.34049/bcc.57.3.gs
  • Dergi Adı: Bulgarian Chemical Communications
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.175-180
  • Anahtar Kelimeler: cymene, DFT, drug likeness, pharmacokinetics, substituent effect
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this work, the p-cymene (CYM) and its less common isomers, ortho-and meta-cymene (OCYM and MCYM), were investigated using in silico tools to predict and elucidate the physicochemical, electronic, and pharmacokinetic properties, which would be helpful in early-stage drug-design. First, the –CH3,-NH2, and-C≡N functionalized cymenes were optimized and verified using frequency computations, at B3LYP/6-311 G** level. Then, lipophilicity, water solubility, pharmacokinetics, and drug-likeness scores of the compounds were evaluated in light of the in silico computations. FMO and MEP analyses of the dataset were performed to depict the possible reactivity directions and sites.