Crystallographic study, biological evaluation and DFT/POM/Docking analyses of pyrazole linked amide conjugates: Identification of antimicrobial and antitumor pharmacophore sites

Chalkha M., El Moussaoui A., Ben Hadda T., Berredjem M., Bouzina A., Almalki F. A., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1252, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1252
  • Publication Date: 2022
  • Doi Number: 10.1016/j.molstruc.2021.131818
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Pyrazole Linked Amide Conjugates, Antimicrobial/Antioxidant bioactivity, DFT/Docking study, Petra/Osiris/Molinspiration (POM) analyses, Identification of the pharmacophore sites, MOLECULAR DOCKING, POM ANALYSES, DESIGN, ANTIBACTERIAL, DERIVATIVES, BIOACTIVITY, PARAMETERS, RESISTANCE, DISEASES, GLIDE
  • Çukurova University Affiliated: Yes

Abstract

Microbes and oxidative stress are among the main causes of many serious diseases. To overcome this scourge, the development and discovery of new antimicrobial and antioxidant agents remain an important lever in the field of medicinal chemistry. Pyrazoles are considered as versatile pharmacophores in the construction of new molecules with excellent activities. In this context, new pyrazole derivatives bearing amide moieties have been synthesized and screened for their antimicrobial and antioxidant activities. The elucidation of the molecular structure of the target compounds was established using the usual spectroscopic techniques (IR, NMR and HRMS), and confirmed by single crystal X-ray diffraction.