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

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-met...

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Published inChemical physics impact Vol. 5; p. 100091
Main Authors Asogwa, Fredrick C., Agwamba, Ernest C., Louis, Hitler, Muozie, Maryjane C., Benjamin, Innocent, Gber, Terkumbur E., Mathias, Gideon E., Adeyinka, Adedapo S., Ikeuba, Alexander I.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.12.2022
Elsevier
Subjects
DFT, Molecular docking
Methylanaline
Prostrate cancer
Structural-benchmarking
DFT, Molecular docking
Structural-benchmarking
Methylanaline
Prostrate cancer
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Summary: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. [Display omitted]
ISSN:2667-0224
2667-0224
DOI:10.1016/j.chphi.2022.100091