Synthesis, Vibrational Analysis, Electronic Structure Property Investigation and Molecular Simulation of Sulphonamide-Based Carboxamides against Plasmodium Species

Fredrick C. Asogwa, Florence U. Eze, Jenavine O. Mba, James A. Ezugwu, Hitler Louis, Terkumbur E. Gber, Sunday C. Ogbuke, Mirabel C. Ugwu, Adedapo S. Adeyinka, David I. Ugwu

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Carboxamide derivatives containing p-toluenesulfonamide functionality were synthesized by the environmentally friendly method using zinc chloride catalyst. All the synthesized compounds; 2-N-(4-methylbenzenesulfonyl)-1-phenylformamido-N-(4-nitrophenyl) acetamide (MBPNA), 2-N-(4-methylbenzenesulfonyl)-1-phenylformamido-N-(4-nitrophenyl)-3-phenyl propanamide (MBPNPP), 3-(1H-indol-2-yl)-2-N-(4-methylbenzenesulfonyl)-1-phenylformamido-N-(4-nitrophenyl) propanamide (HIMBPNP) and 4-Methyl-2-N-(4-methylbenzenesulfonyl)-1-phenylformamido-N-(4-nitrophenyl) pentanamide (MBPNP) were characterized by FT-IR, 1H and 13C NMR studies. Density functional theory (DFT) investigations using the B3LYP/6-311++G (d, p) functional/basis set along with molecular docking simulations were conducted to explore their electronic structure, reactivity indexes and bioactive potentials respectively. The results of the molecular anti-plasmodal simulation showed that the compounds are very effective drug candidates especially HIMBPNP which among them contains the Indol group. The result of the present research therefore requires further attention as it provides a suitable platform for the discovery and biological assessment of new anti-malaria drugs.

Original languageEnglish
Article numbere202203208
JournalChemistrySelect
Volume8
Issue number5
DOIs
Publication statusPublished - 3 Feb 2023

Keywords

  • Anti-malaria
  • Carboxamide
  • carboxamides
  • Characterization
  • DFT
  • electronic structure
  • Molecular docking
  • molecular simulation: Sulphonamides
  • vibrational analysis

ASJC Scopus subject areas

  • General Chemistry

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