[HTML][HTML] Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent
Abstract The FT-IR and FT-Raman spectra was recorded within the range of 4000-500 cm−
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine
L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
Synthesis, Characterization and Antibacterial Investigation of Mononuclear Copper (II) Complexes of Amine-phenolate Based Ligands
A Jindal, S Kapoor, I Verma, A Raju… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The antibacterial activities of two previously reported copper (II) coordination complexes [Cu
(HL1) Cl2] and [Cu (HL2) Cl2], and the two new complexes [Cu (HL3) Cl2] and [Cu (HL4) …
(HL1) Cl2] and [Cu (HL2) Cl2], and the two new complexes [Cu (HL3) Cl2] and [Cu (HL4) …
[HTML][HTML] Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations
Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the
indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In …
indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In …
[HTML][HTML] A Multi-Target mechanism of Withania somnifera bioactive compounds in autism spectrum disorder (ASD) Treatment: Network pharmacology, molecular …
SM Alqahtani - Arabian Journal of Chemistry, 2024 - Elsevier
Autism spectrum disorder (ASD) is a developmental disorder resulting from variations in
brain structure and function. Individuals with ASD often experience challenges in …
brain structure and function. Individuals with ASD often experience challenges in …
Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking …
J Karuppasamy, A Zochedh, BA Al-Asbahi… - Journal of Molecular …, 2024 - Elsevier
fluorouracil salicylic acid (5FUSA) cocrystal was synthesised via mechanochemical and
solution evaporation technique and spectroscopic experiments and theoretical research …
solution evaporation technique and spectroscopic experiments and theoretical research …
The eugenol functionalized B12N12 and B16N16 cages as potential inhibitors of TNF-α and HER2 receptors
N Mejía, DKC Santos, CAM Herrera, A Kumar, H Kaur… - Polyhedron, 2024 - Elsevier
This study aimed to explore the potential of eugenol, B 12 N 12, B 16 N 16, and their
complexes against TNF-α (PDB ID: 2AZ5) and HER2 (PDB ID: 3RCD) proteins using Density …
complexes against TNF-α (PDB ID: 2AZ5) and HER2 (PDB ID: 3RCD) proteins using Density …
A Comprehensive Investigation of (E)-2, 4-Dimethyl-6-(((2-(Phenylthio) phenyl) imino) methyl) phenol (2PTALD): Synthesis, Crystal Structure, and Computational …
Abstract The titled compound (E)-2, 4-Dimethyl-6-(((2-(Phenylthio) phenyl) imino) methyl)
phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR …
phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR …
Comprehensive study on pyrano [3, 2-c] quinoline-based indole: Synthesis, characterization, and potential for optoelectronic and photovoltaic applications
Abstract The target indolylidenehydrazinylidenemethyl-pyrano [3, 2-c] quinoline (IHMPQ)
was synthesized and characterized. The DFT/B3LYP approach using the 6–311++ G (d, p) …
was synthesized and characterized. The DFT/B3LYP approach using the 6–311++ G (d, p) …
Study of different interactions in piperazine benzoate and its effect on biological properties: Experimental and theoretical approach
R Suja, A Rathika, TJ Beaula - Journal of Molecular Structure, 2024 - Elsevier
Piperazine benzoate (PPB), an antibacterial molecule, was synthesized and characterized
using FT-IR, FT-Raman, UV, and NMR spectra as well as biological research. The optimized …
using FT-IR, FT-Raman, UV, and NMR spectra as well as biological research. The optimized …