Delving into 5-Amino-3-(4-chlorophenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile ligand: Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV- Vis), reactivity (ELF, LOL and Fukui), NCI, molecular docking and in silico ADMET studies by experimental and DFT methods

被引：1
|
作者：
Premalatha, M. [1 ,2 ]
Anitha, K. [3 ]
Revathi, B. [2 ]
Balachandran, V. [2 ]
Narayana, B. [4 ,5 ]
Jayashree, A. [4 ]
Thirughanasambantham, N. [2 ]
机构：
[1] Shrimati Indira Gandhi Coll, Dept Phys, Tiruchirappalli 620002, Tamil Nadu, India
[2] Bharathidasan Univ, Arignar Anna Govt Arts Coll, Ctr Res, Dept Phys, Musiri 621211, Tiruchirapalli, India
[3] Govt Arts & Sci Coll, Dept Phys, Lalgudi 621712, India
[4] Mangalore Univ, Dept Studies Chem, Mangalagangothri 574199, India
[5] KK Univ, Berauti 803115, Bihar, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2024年 / 1316卷
关键词：
23-dihydroPyrazole integrated with pyridine; Reactive descriptors; Molecular Docking; Drug-likeness; ADME/Tox; HOMO-LUMO; PYRAZOLE; NLO; PREDICTION; SPECTRA; NBO;
D O I：
10.1016/j.molstruc.2024.138772
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：
This paper talks about the preparation, characterization (FT-IR, FT -Raman, elemental, UV - Vis spectral, 1 H NMR, and 13 C NMR analysis) and DFT studies of ACLIDPC have been carried out. To clarify the molecule ' s reactivity, the molecular electrostatic potential (MEP), Local (Fukui) and global (HOMO-LUMO) reactive descriptor surface were determined. NBO analysis has shown that charge transfer and the spreading out of electron density within the molecule. Topology (NCI, ELF and LOL) analysis is used for studying the intermolecular interactions in ACLIDPC. Molecular docking with proteins (4O9I, 2HI9, and 2ZA5) has revealed the biological action of the antiviral, antiasthmatic and insulin -inhibiting activities. Drug likeness, ADME/Tox and other physicochemical properties were also studied.
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页数：19
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