Synthesis, molecular docking and ADME prediction of some new benzimidazole carboxamidines derivatives as antimicrobial agents

EROL M., ÇELİK İ., Temiz-Arpaci O., Goker H., Kaynak-Onurdag F., Okten S.

MEDICINAL CHEMISTRY RESEARCH, cilt.29, sa.11, ss.2028-2038, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 29 Sayı: 11
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1007/s00044-020-02621-5
  • Dergi Adı: MEDICINAL CHEMISTRY RESEARCH
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, CAB Abstracts, Chimica, EMBASE, Veterinary Science Database
  • Sayfa Sayıları: ss.2028-2038
  • Anahtar Kelimeler: Benzimidazole, Carboxamidine, Antimicrobial activity, ADME prediction, Molecular docking, BINDING, ANALOGS
  • Erciyes Üniversitesi Adresli: Evet

Özet

In this study, 15 new 1H-benzimidazole-5-carboxamidine derivative compounds that could be new antimicrobial agents were synthesized and their antimicrobial activities were determined using the microdilution method. When the activity results were examined, it was observed that the antibacterial effects of the new benzimidazole derivatives were weaker than standard drugs, but some derivatives showed significant efficacy against MRSA and VREF with the value of MIC: 8 mu g/ml compared to reference drugs. The antifungal effects of the compounds were found to be weaker compared to the reference drugs. Molecular docking studies of compounds and reference drugs used were performed against PBP4 and the active and allosteric site of PBP2a, and estimated ADME profiles were calculated. In addition, 2D and 3D interactions of N10, one of the most effective antimicrobial compounds compared to reference drugs, were demonstrated in both sites.