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

被引：85

作者：

Asogwa, Fredrick C. ^{[1
,3
]}

Agwamba, Ernest C. ^{[1
,4
]}

Louis, Hitler ^{[1
,3
]}

Muozie, Maryjane C. ^{[1
,3
]}

Benjamin, Innocent ^{[1
,2
]}

Gber, Terkumbur E. ^{[1
,3
]}

Mathias, Gideon E. ^{[1
,3
]}

Adeyinka, Adedapo S. ^{[5
]}

Ikeuba, Alexander I. ^{[1
,3
]}

机构：

[1] Univ Calabar, Dept Pure & Appl Chem, Computat & Biosimulat Res Grp, Calabar, Nigeria

[2] Univ Calabar, Fac Biol Sci, Dept Microbiol, Calabar, Nigeria

[3] Fac Phys Sci, Dept Pure & Appl Chem, Nsukka, Nigeria

[4] Clifford Univ, Dept Chem Sci, Owerrinta, Nigeria

[5] Univ Johannesburg, Res Ctr Synth & Catalysis, Dept Chem Sci, Johannesburg, South Africa

来源：

CHEMICAL PHYSICS IMPACT | 2022年 / 5卷

关键词：

Prostrate cancer; DFT; Molecular docking; Structural-benchmarking; Methylanaline; FT-RAMAN; NBO; IR;

D O I：

10.1016/j.chphi.2022.100091

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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, omega B97XD, 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.

引用

页数：11

共 59 条

[1] Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment [J].