Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Fredrick C. Asogwa, Ernest C. Agwamba, Hitler Louis, Maryjane C. Muozie, Innocent Benjamin, Terkumbur E. Gber, Gideon E. Mathias, Adedapo S. Adeyinka, Alexander I. Ikeuba

Research output: Contribution to journalArticlepeer-review

86 Citations (Scopus)

Abstract

Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at the spectroscopic properties, density functional theory (DFT) calculations, and molecular docking of the chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) in order to see if it can be used as a chemotherapeutic medication for the treatment of castration-resistant prostate cancer(CRPC). The frontier molecular orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), and natural bond orbitals (NBO) were investigated further using DFT at the 6–311++G (d, p) with five different functional (B3LYP, B3PW91, ɷB97XD, PBEPBE, and M06–2X) for the investigation of the studied molecular structural properties. The experimental and theoretical vibration analysis of the synthesized molecule employing DFT investigations in different solvents at B3PW91/6–311++G (d, p) were found to be in good agreement. The docking results with three different proteins (4XVE, 1XF0, 5Y8Y) with PMMA showed good binding affinities when compared to the standard drug (Darolutamide) (DLA). The molecular docking results indicated that PMMA have an excellent chemotherapeutic potential for the treatment of CRPC.

Original languageEnglish
Article number100091
JournalChemical Physics Impact
Volume5
DOIs
Publication statusPublished - Dec 2022

Keywords

  • DFT, Molecular docking
  • Methylanaline
  • Prostrate cancer
  • Structural-benchmarking

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biophysics
  • Atomic and Molecular Physics, and Optics
  • Biochemistry
  • Materials Science (miscellaneous)
  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)
  • Physical and Theoretical Chemistry

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